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/167795_TR-1497b17a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/167795_TR-1497b17a/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/167795_TR-1497b17a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/167795_TR-1497b17a/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/167795_TR-1497b17a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/167795_TR-1497b17a/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/167795_TR-1497b17a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/167795_TR-1497b17a/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/167795_TR-1497b17a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/167795_TR-1497b17a/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/167795_TR-1497b17a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/167795_TR-1497b17a/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/167795_TR-1497b17a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/167795_TR-1497b17a/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/167795_TR-1497b17a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/167795_TR-1497b17a/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/167795_TR-1497b17a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/167795_TR-1497b17a/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/167795_TR-1497b17a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/167795_TR-1497b17a/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 1 Temperature: 0.950000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -199.502187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.502187 (E_RNA) where: Base-Base interactions energy: -90.406 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.086 local terms energy: -109.010105 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -21.269 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -214.007232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.007232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.007232 (E_RNA) where: Base-Base interactions energy: -98.792 where: short stacking energy: -97.985 Base-Backbone interact. energy: -0.005 local terms energy: -115.210123 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -213.327902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.327902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.327902 (E_RNA) where: Base-Base interactions energy: -121.349 where: short stacking energy: -74.540 Base-Backbone interact. energy: -0.678 local terms energy: -91.300462 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -21.484 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -160.265667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.265667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.265667 (E_RNA) where: Base-Base interactions energy: -74.595 where: short stacking energy: -64.075 Base-Backbone interact. energy: -0.424 local terms energy: -85.246311 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -179.438896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.438896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.438896 (E_RNA) where: Base-Base interactions energy: -79.616 where: short stacking energy: -63.236 Base-Backbone interact. energy: 0.584 local terms energy: -100.407427 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -14.815 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -160.562189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.562189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.562189 (E_RNA) where: Base-Base interactions energy: -76.527 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.214 local terms energy: -83.821762 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -146.128457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.128457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.128457 (E_RNA) where: Base-Base interactions energy: -56.576 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.141 local terms energy: -89.412080 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -128.821378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.821378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.821378 (E_RNA) where: Base-Base interactions energy: -65.840 where: short stacking energy: -38.726 Base-Backbone interact. energy: -0.164 local terms energy: -62.816969 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.256673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.256673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.256673 (E_RNA) where: Base-Base interactions energy: -4.564 where: short stacking energy: -4.564 Base-Backbone interact. energy: -0.000 local terms energy: -119.692144 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -125.661190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.661190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.661190 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -201.512192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.512192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512192 (E_RNA) where: Base-Base interactions energy: -92.927 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.122 local terms energy: -108.463360 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -20.731 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: 3 Temperature: 0.950000 Total energy: -233.168465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.168465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.168465 (E_RNA) where: Base-Base interactions energy: -123.095 where: short stacking energy: -88.963 Base-Backbone interact. energy: 0.140 local terms energy: -110.213687 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -202.438079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.438079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.438079 (E_RNA) where: Base-Base interactions energy: -103.679 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.143 local terms energy: -98.616377 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -191.438924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.438924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.438924 (E_RNA) where: Base-Base interactions energy: -93.926 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.123 local terms energy: -97.389106 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -14.274 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -180.101900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.101900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.101900 (E_RNA) where: Base-Base interactions energy: -101.013 where: short stacking energy: -59.835 Base-Backbone interact. energy: -0.271 local terms energy: -78.818410 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -164.925122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.925122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.925122 (E_RNA) where: Base-Base interactions energy: -88.703 where: short stacking energy: -51.477 Base-Backbone interact. energy: -0.036 local terms energy: -76.185599 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -138.670562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.670562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.670562 (E_RNA) where: Base-Base interactions energy: -53.281 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.552 local terms energy: -84.837791 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -139.563323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.563323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.563323 (E_RNA) where: Base-Base interactions energy: -56.230 where: short stacking energy: -47.992 Base-Backbone interact. energy: 0.354 local terms energy: -83.687063 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -125.213652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.213652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.213652 (E_RNA) where: Base-Base interactions energy: -56.227 where: short stacking energy: -33.517 Base-Backbone interact. energy: 0.630 local terms energy: -69.616758 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -112.147620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.147620 (E_RNA) where: Base-Base interactions energy: -52.071 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.212 local terms energy: -59.864686 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -233.930500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.930500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.930500 (E_RNA) where: Base-Base interactions energy: -120.997 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.200 local terms energy: -112.733535 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -195.374458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.374458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.374458 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -88.842 Base-Backbone interact. energy: -0.070 local terms energy: -106.462040 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -207.727925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.727925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.727925 (E_RNA) where: Base-Base interactions energy: -98.995 where: short stacking energy: -79.624 Base-Backbone interact. energy: -0.005 local terms energy: -108.727474 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -217.379883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.379883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.379883 (E_RNA) where: Base-Base interactions energy: -126.547 where: short stacking energy: -59.152 Base-Backbone interact. energy: -1.658 local terms energy: -89.175552 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -234.055828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.055828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.055828 (E_RNA) where: Base-Base interactions energy: -142.356 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.492 local terms energy: -91.208057 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -214.854362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.854362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.854362 (E_RNA) where: Base-Base interactions energy: -120.731 where: short stacking energy: -77.062 Base-Backbone interact. energy: 0.060 local terms energy: -94.182551 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -141.420315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.420315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.420315 (E_RNA) where: Base-Base interactions energy: -66.186 where: short stacking energy: -60.665 Base-Backbone interact. energy: -0.413 local terms energy: -74.821260 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -156.433475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.433475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.433475 (E_RNA) where: Base-Base interactions energy: -60.495 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.162 local terms energy: -95.777079 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -122.566064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.566064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.566064 (E_RNA) where: Base-Base interactions energy: -52.619 where: short stacking energy: -35.659 Base-Backbone interact. energy: -0.875 local terms energy: -69.071991 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -113.431639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.431639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.431639 (E_RNA) where: Base-Base interactions energy: -44.489 where: short stacking energy: -39.818 Base-Backbone interact. energy: -0.115 local terms energy: -68.827585 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: 0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -262.366990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.366990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.366990 (E_RNA) where: Base-Base interactions energy: -163.923 where: short stacking energy: -94.948 Base-Backbone interact. energy: -0.023 local terms energy: -98.420313 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -219.310373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.310373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.310373 (E_RNA) where: Base-Base interactions energy: -123.997 where: short stacking energy: -91.518 Base-Backbone interact. energy: 0.399 local terms energy: -95.711581 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -188.391183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.391183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.391183 (E_RNA) where: Base-Base interactions energy: -92.289 where: short stacking energy: -61.704 Base-Backbone interact. energy: -0.644 local terms energy: -95.458633 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -14.633 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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -255.534238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.534238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.534238 (E_RNA) where: Base-Base interactions energy: -159.542 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.468 local terms energy: -95.524721 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -241.386217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.386217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.386217 (E_RNA) where: Base-Base interactions energy: -143.400 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.030 local terms energy: -97.956195 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -16.085 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: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -210.450267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.450267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.450267 (E_RNA) where: Base-Base interactions energy: -122.815 where: short stacking energy: -81.423 Base-Backbone interact. energy: 6.502 local terms energy: -94.136630 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -22.151 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: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -174.609854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.609854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.609854 (E_RNA) where: Base-Base interactions energy: -88.258 where: short stacking energy: -71.774 Base-Backbone interact. energy: -0.335 local terms energy: -86.016699 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -14.096 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -139.990694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.990694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.990694 (E_RNA) where: Base-Base interactions energy: -55.797 where: short stacking energy: -36.145 Base-Backbone interact. energy: 0.295 local terms energy: -84.488698 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -4.717 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -121.075472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.075472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.075472 (E_RNA) where: Base-Base interactions energy: -51.004 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.044 local terms energy: -70.027799 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -112.049649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.049649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.049649 (E_RNA) where: Base-Base interactions energy: -44.051 where: short stacking energy: -34.333 Base-Backbone interact. energy: -0.527 local terms energy: -67.471196 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: 2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -285.937313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.937313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.937313 (E_RNA) where: Base-Base interactions energy: -170.577 where: short stacking energy: -91.816 Base-Backbone interact. energy: -0.174 local terms energy: -115.186296 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -28.945 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: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -237.164564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.164564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.164564 (E_RNA) where: Base-Base interactions energy: -124.376 where: short stacking energy: -93.491 Base-Backbone interact. energy: -0.089 local terms energy: -112.699960 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -21.006 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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -252.416508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.416508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.416508 (E_RNA) where: Base-Base interactions energy: -166.344 where: short stacking energy: -71.727 Base-Backbone interact. energy: -1.561 local terms energy: -84.511058 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -202.919399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.919399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.919399 (E_RNA) where: Base-Base interactions energy: -111.500 where: short stacking energy: -75.364 Base-Backbone interact. energy: -1.206 local terms energy: -90.212634 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -228.838314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.838314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.838314 (E_RNA) where: Base-Base interactions energy: -145.363 where: short stacking energy: -87.224 Base-Backbone interact. energy: -0.115 local terms energy: -83.359891 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -18.652 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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -245.974272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.974272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.974272 (E_RNA) where: Base-Base interactions energy: -152.687 where: short stacking energy: -87.173 Base-Backbone interact. energy: 1.009 local terms energy: -94.295623 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -19.297 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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -144.311665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.311665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.311665 (E_RNA) where: Base-Base interactions energy: -68.195 where: short stacking energy: -54.283 Base-Backbone interact. energy: -0.021 local terms energy: -76.095625 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -121.868469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.868469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.868469 (E_RNA) where: Base-Base interactions energy: -45.580 where: short stacking energy: -45.580 Base-Backbone interact. energy: -0.569 local terms energy: -75.719624 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -152.310813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.310813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.310813 (E_RNA) where: Base-Base interactions energy: -76.973 where: short stacking energy: -51.456 Base-Backbone interact. energy: 1.163 local terms energy: -76.500852 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -135.315119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.315119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.315119 (E_RNA) where: Base-Base interactions energy: -72.722 where: short stacking energy: -41.085 Base-Backbone interact. energy: 1.601 local terms energy: -64.193984 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -303.201805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.201805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.201805 (E_RNA) where: Base-Base interactions energy: -187.723 where: short stacking energy: -104.439 Base-Backbone interact. energy: -0.388 local terms energy: -115.091772 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -298.332425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.332425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.332425 (E_RNA) where: Base-Base interactions energy: -187.393 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.872 local terms energy: -110.067201 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -225.347048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.347048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.347048 (E_RNA) where: Base-Base interactions energy: -114.807 where: short stacking energy: -82.121 Base-Backbone interact. energy: -0.039 local terms energy: -110.500700 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -268.893722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.893722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.893722 (E_RNA) where: Base-Base interactions energy: -188.447 where: short stacking energy: -92.283 Base-Backbone interact. energy: -0.410 local terms energy: -80.036781 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -254.144931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.144931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.144931 (E_RNA) where: Base-Base interactions energy: -159.652 where: short stacking energy: -76.659 Base-Backbone interact. energy: 1.382 local terms energy: -95.874965 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -233.592667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.592667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.592667 (E_RNA) where: Base-Base interactions energy: -130.134 where: short stacking energy: -65.467 Base-Backbone interact. energy: -1.779 local terms energy: -101.680183 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -134.502408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.502408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.502408 (E_RNA) where: Base-Base interactions energy: -55.288 where: short stacking energy: -42.895 Base-Backbone interact. energy: -1.840 local terms energy: -77.374345 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -193.107281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.107281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.107281 (E_RNA) where: Base-Base interactions energy: -112.339 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.283 local terms energy: -80.484629 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -137.186167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.186167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.186167 (E_RNA) where: Base-Base interactions energy: -57.588 where: short stacking energy: -57.385 Base-Backbone interact. energy: -0.213 local terms energy: -79.384400 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -159.168617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.168617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.168617 (E_RNA) where: Base-Base interactions energy: -88.437 where: short stacking energy: -48.915 Base-Backbone interact. energy: -0.220 local terms energy: -70.512426 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -323.025735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.025735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.025735 (E_RNA) where: Base-Base interactions energy: -210.459 where: short stacking energy: -100.216 Base-Backbone interact. energy: -1.568 local terms energy: -110.998818 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -27.463 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -304.930013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.930013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.930013 (E_RNA) where: Base-Base interactions energy: -191.950 where: short stacking energy: -101.427 Base-Backbone interact. energy: 0.366 local terms energy: -113.345739 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -286.890261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.890261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.890261 (E_RNA) where: Base-Base interactions energy: -191.176 where: short stacking energy: -99.801 Base-Backbone interact. energy: 1.872 local terms energy: -97.586017 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -212.926453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.926453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.926453 (E_RNA) where: Base-Base interactions energy: -130.298 where: short stacking energy: -71.659 Base-Backbone interact. energy: -0.246 local terms energy: -82.382350 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -252.573006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.573006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.573006 (E_RNA) where: Base-Base interactions energy: -154.416 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.288 local terms energy: -97.868463 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -255.448729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.448729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.448729 (E_RNA) where: Base-Base interactions energy: -168.984 where: short stacking energy: -55.818 Base-Backbone interact. energy: -0.969 local terms energy: -85.495877 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -14.781 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -227.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.221540 (E_RNA) where: Base-Base interactions energy: -137.553 where: short stacking energy: -74.982 Base-Backbone interact. energy: 1.302 local terms energy: -90.969701 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -23.177 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -114.147396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.147396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.147396 (E_RNA) where: Base-Base interactions energy: -46.549 where: short stacking energy: -43.313 Base-Backbone interact. energy: -0.447 local terms energy: -67.151238 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -139.521650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.521650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.521650 (E_RNA) where: Base-Base interactions energy: -72.950 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.197 local terms energy: -66.374824 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -6.875 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: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -158.139016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.139016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.139016 (E_RNA) where: Base-Base interactions energy: -69.831 where: short stacking energy: -37.517 Base-Backbone interact. energy: 0.039 local terms energy: -88.346416 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -328.786786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.786786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.786786 (E_RNA) where: Base-Base interactions energy: -220.973 where: short stacking energy: -97.488 Base-Backbone interact. energy: -0.508 local terms energy: -107.306354 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -21.523 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -282.089004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.089004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.089004 (E_RNA) where: Base-Base interactions energy: -174.496 where: short stacking energy: -90.988 Base-Backbone interact. energy: -0.013 local terms energy: -107.579725 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -313.527499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.527499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.527499 (E_RNA) where: Base-Base interactions energy: -204.482 where: short stacking energy: -105.214 Base-Backbone interact. energy: -1.134 local terms energy: -107.911102 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -242.999794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.999794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.999794 (E_RNA) where: Base-Base interactions energy: -151.891 where: short stacking energy: -72.968 Base-Backbone interact. energy: 0.479 local terms energy: -91.587334 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -216.500893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.500893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.500893 (E_RNA) where: Base-Base interactions energy: -109.673 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.376 local terms energy: -106.451899 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -282.516124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.516124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.516124 (E_RNA) where: Base-Base interactions energy: -182.193 where: short stacking energy: -89.575 Base-Backbone interact. energy: -0.004 local terms energy: -100.319414 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -230.939200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.939200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.939200 (E_RNA) where: Base-Base interactions energy: -141.231 where: short stacking energy: -73.427 Base-Backbone interact. energy: -0.014 local terms energy: -89.694338 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -12.932 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -135.408881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.408881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.408881 (E_RNA) where: Base-Base interactions energy: -50.458 where: short stacking energy: -39.154 Base-Backbone interact. energy: -0.923 local terms energy: -84.027682 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -107.523001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.523001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.523001 (E_RNA) where: Base-Base interactions energy: -33.721 where: short stacking energy: -33.209 Base-Backbone interact. energy: -0.577 local terms energy: -73.225097 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -130.977392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.977392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.977392 (E_RNA) where: Base-Base interactions energy: -73.115 where: short stacking energy: -45.654 Base-Backbone interact. energy: -0.585 local terms energy: -57.277918 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: 1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -329.870084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.870084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.870084 (E_RNA) where: Base-Base interactions energy: -227.852 where: short stacking energy: -98.049 Base-Backbone interact. energy: 2.293 local terms energy: -104.311383 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -24.842 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -297.045601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.045601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.045601 (E_RNA) where: Base-Base interactions energy: -183.787 where: short stacking energy: -90.310 Base-Backbone interact. energy: -2.024 local terms energy: -111.234046 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -29.437 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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -289.126812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.126812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.126812 (E_RNA) where: Base-Base interactions energy: -194.823 where: short stacking energy: -84.737 Base-Backbone interact. energy: -1.001 local terms energy: -93.302218 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -258.952603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.952603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.952603 (E_RNA) where: Base-Base interactions energy: -169.244 where: short stacking energy: -78.715 Base-Backbone interact. energy: 0.814 local terms energy: -90.523307 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -9.871 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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -281.732657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.732657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.732657 (E_RNA) where: Base-Base interactions energy: -169.115 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.661 local terms energy: -111.956712 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -23.571 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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -172.543331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.543331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.543331 (E_RNA) where: Base-Base interactions energy: -88.617 where: short stacking energy: -53.967 Base-Backbone interact. energy: -0.170 local terms energy: -83.756439 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -267.492487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.492487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.492487 (E_RNA) where: Base-Base interactions energy: -166.214 where: short stacking energy: -72.964 Base-Backbone interact. energy: -0.278 local terms energy: -101.001299 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -14.019 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: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -130.985217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.985217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.985217 (E_RNA) where: Base-Base interactions energy: -67.088 where: short stacking energy: -29.969 Base-Backbone interact. energy: 0.329 local terms energy: -64.225931 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -5.435 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: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -123.228383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.228383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.228383 (E_RNA) where: Base-Base interactions energy: -40.846 where: short stacking energy: -38.632 Base-Backbone interact. energy: -0.849 local terms energy: -81.532756 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -100.183037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.183037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.183037 (E_RNA) where: Base-Base interactions energy: -39.821 where: short stacking energy: -33.907 Base-Backbone interact. energy: -0.166 local terms energy: -60.196171 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: 6.389 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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -320.742393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.742393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.742393 (E_RNA) where: Base-Base interactions energy: -211.952 where: short stacking energy: -85.780 Base-Backbone interact. energy: 0.625 local terms energy: -109.415995 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -303.050934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.050934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.050934 (E_RNA) where: Base-Base interactions energy: -187.340 where: short stacking energy: -104.883 Base-Backbone interact. energy: -1.070 local terms energy: -114.640936 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -29.336 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -326.536165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.536165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.536165 (E_RNA) where: Base-Base interactions energy: -211.163 where: short stacking energy: -105.741 Base-Backbone interact. energy: -0.389 local terms energy: -114.983307 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -28.917 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -300.392678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.392678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.392678 (E_RNA) where: Base-Base interactions energy: -183.744 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.016 local terms energy: -116.632261 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -246.252855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.252855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.252855 (E_RNA) where: Base-Base interactions energy: -158.023 where: short stacking energy: -83.701 Base-Backbone interact. energy: -0.908 local terms energy: -87.321233 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -17.712 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -264.970487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.970487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.970487 (E_RNA) where: Base-Base interactions energy: -176.425 where: short stacking energy: -85.480 Base-Backbone interact. energy: -1.166 local terms energy: -87.380285 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -8.436 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: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -181.444539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.444539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.444539 (E_RNA) where: Base-Base interactions energy: -98.541 where: short stacking energy: -42.441 Base-Backbone interact. energy: 0.428 local terms energy: -83.331075 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -128.192273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.192273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.192273 (E_RNA) where: Base-Base interactions energy: -59.941 where: short stacking energy: -59.807 Base-Backbone interact. energy: -0.083 local terms energy: -68.168279 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -121.439678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.439678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.439678 (E_RNA) where: Base-Base interactions energy: -49.499 where: short stacking energy: -34.166 Base-Backbone interact. energy: 0.154 local terms energy: -72.094249 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -110.170894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.170894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.170894 (E_RNA) where: Base-Base interactions energy: -34.325 where: short stacking energy: -26.896 Base-Backbone interact. energy: -0.036 local terms energy: -75.809972 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -327.028931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.028931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.028931 (E_RNA) where: Base-Base interactions energy: -220.225 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.315 local terms energy: -106.488900 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -22.596 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -302.378783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.378783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.378783 (E_RNA) where: Base-Base interactions energy: -188.972 where: short stacking energy: -91.440 Base-Backbone interact. energy: 1.259 local terms energy: -114.666337 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -27.562 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: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -301.217982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.217982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.217982 (E_RNA) where: Base-Base interactions energy: -184.096 where: short stacking energy: -98.172 Base-Backbone interact. energy: -0.449 local terms energy: -116.672519 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -313.007940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.007940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.007940 (E_RNA) where: Base-Base interactions energy: -207.544 where: short stacking energy: -97.263 Base-Backbone interact. energy: -0.233 local terms energy: -105.230980 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -23.738 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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -295.446415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.446415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.446415 (E_RNA) where: Base-Base interactions energy: -192.415 where: short stacking energy: -87.746 Base-Backbone interact. energy: 0.967 local terms energy: -103.998284 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -252.135062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.135062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.135062 (E_RNA) where: Base-Base interactions energy: -162.584 where: short stacking energy: -65.898 Base-Backbone interact. energy: -0.638 local terms energy: -88.912962 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -181.839607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.839607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.839607 (E_RNA) where: Base-Base interactions energy: -106.665 where: short stacking energy: -63.751 Base-Backbone interact. energy: 0.426 local terms energy: -75.600460 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -180.203606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.203606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.203606 (E_RNA) where: Base-Base interactions energy: -102.376 where: short stacking energy: -50.304 Base-Backbone interact. energy: 1.850 local terms energy: -79.677544 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -124.566870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.566870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.566870 (E_RNA) where: Base-Base interactions energy: -43.150 where: short stacking energy: -43.150 Base-Backbone interact. energy: 0.332 local terms energy: -81.748644 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -13.020 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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -100.522818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.522818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.522818 (E_RNA) where: Base-Base interactions energy: -42.048 where: short stacking energy: -32.689 Base-Backbone interact. energy: -0.171 local terms energy: -58.303907 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -323.343619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.343619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.343619 (E_RNA) where: Base-Base interactions energy: -218.810 where: short stacking energy: -83.197 Base-Backbone interact. energy: -0.445 local terms energy: -104.088567 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -320.757559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.757559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.757559 (E_RNA) where: Base-Base interactions energy: -204.854 where: short stacking energy: -105.086 Base-Backbone interact. energy: -0.239 local terms energy: -115.665049 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -30.308 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -301.162439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.162439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.162439 (E_RNA) where: Base-Base interactions energy: -192.080 where: short stacking energy: -96.032 Base-Backbone interact. energy: -1.094 local terms energy: -107.988454 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -23.564 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: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -320.945277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.945277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.945277 (E_RNA) where: Base-Base interactions energy: -213.577 where: short stacking energy: -102.779 Base-Backbone interact. energy: 1.045 local terms energy: -108.412487 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -27.954 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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -335.793348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.793348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.793348 (E_RNA) where: Base-Base interactions energy: -225.410 where: short stacking energy: -91.142 Base-Backbone interact. energy: -1.026 local terms energy: -109.357428 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -249.555414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.555414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.555414 (E_RNA) where: Base-Base interactions energy: -151.346 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.211 local terms energy: -97.998550 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -22.996 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: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -200.987180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.987180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.987180 (E_RNA) where: Base-Base interactions energy: -109.464 where: short stacking energy: -55.539 Base-Backbone interact. energy: -2.777 local terms energy: -88.746137 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -198.021660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.021660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.021660 (E_RNA) where: Base-Base interactions energy: -117.790 where: short stacking energy: -58.872 Base-Backbone interact. energy: -0.257 local terms energy: -79.974930 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -142.033200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.033200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.033200 (E_RNA) where: Base-Base interactions energy: -74.163 where: short stacking energy: -40.046 Base-Backbone interact. energy: 0.700 local terms energy: -68.570114 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -110.291521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.291521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.291521 (E_RNA) where: Base-Base interactions energy: -38.671 where: short stacking energy: -38.671 Base-Backbone interact. energy: -0.312 local terms energy: -71.309155 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -335.439868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.439868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.439868 (E_RNA) where: Base-Base interactions energy: -208.235 where: short stacking energy: -114.304 Base-Backbone interact. energy: -0.316 local terms energy: -126.888946 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -316.875383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.875383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875383 (E_RNA) where: Base-Base interactions energy: -212.607 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.632 local terms energy: -103.636542 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -338.195976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.195976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.195976 (E_RNA) where: Base-Base interactions energy: -242.018 where: short stacking energy: -115.030 Base-Backbone interact. energy: 1.318 local terms energy: -97.495808 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -283.577072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.577072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.577072 (E_RNA) where: Base-Base interactions energy: -176.725 where: short stacking energy: -93.852 Base-Backbone interact. energy: -0.178 local terms energy: -106.673877 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -328.956368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.956368 (E_RNA) where: Base-Base interactions energy: -213.013 where: short stacking energy: -88.530 Base-Backbone interact. energy: -0.623 local terms energy: -115.319491 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -246.796496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.796496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.796496 (E_RNA) where: Base-Base interactions energy: -160.276 where: short stacking energy: -85.537 Base-Backbone interact. energy: -0.187 local terms energy: -86.333927 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -191.463628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.463628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.463628 (E_RNA) where: Base-Base interactions energy: -115.011 where: short stacking energy: -55.476 Base-Backbone interact. energy: -0.122 local terms energy: -76.331000 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -11.134 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: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -201.456165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.456165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.456165 (E_RNA) where: Base-Base interactions energy: -122.466 where: short stacking energy: -55.514 Base-Backbone interact. energy: -0.271 local terms energy: -78.719664 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -132.989558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.989558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.989558 (E_RNA) where: Base-Base interactions energy: -68.004 where: short stacking energy: -36.706 Base-Backbone interact. energy: 1.887 local terms energy: -66.872760 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -136.519080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.519080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.519080 (E_RNA) where: Base-Base interactions energy: -67.603 where: short stacking energy: -41.911 Base-Backbone interact. energy: -0.435 local terms energy: -68.480665 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -336.763779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.763779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.763779 (E_RNA) where: Base-Base interactions energy: -215.912 where: short stacking energy: -115.525 Base-Backbone interact. energy: -1.157 local terms energy: -119.694659 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -35.598 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: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -322.885562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.885562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.885562 (E_RNA) where: Base-Base interactions energy: -215.922 where: short stacking energy: -99.115 Base-Backbone interact. energy: -0.301 local terms energy: -106.662030 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -292.069810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.069810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.069810 (E_RNA) where: Base-Base interactions energy: -196.055 where: short stacking energy: -89.646 Base-Backbone interact. energy: -0.627 local terms energy: -95.387826 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -24.973 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: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -335.400520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.400520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.400520 (E_RNA) where: Base-Base interactions energy: -230.510 where: short stacking energy: -93.737 Base-Backbone interact. energy: 0.307 local terms energy: -105.196978 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -280.550393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.550393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.550393 (E_RNA) where: Base-Base interactions energy: -177.456 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.587 local terms energy: -102.506793 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -255.075725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.075725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.075725 (E_RNA) where: Base-Base interactions energy: -166.651 where: short stacking energy: -74.662 Base-Backbone interact. energy: -0.302 local terms energy: -88.123201 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -14.185 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: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -205.249552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.249552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.249552 (E_RNA) where: Base-Base interactions energy: -123.943 where: short stacking energy: -48.617 Base-Backbone interact. energy: -0.341 local terms energy: -80.966281 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -7.805 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -146.691242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.691242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.691242 (E_RNA) where: Base-Base interactions energy: -62.864 where: short stacking energy: -62.864 Base-Backbone interact. energy: -0.058 local terms energy: -83.769751 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -130.147113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.147113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.147113 (E_RNA) where: Base-Base interactions energy: -69.316 where: short stacking energy: -41.854 Base-Backbone interact. energy: -0.493 local terms energy: -60.337744 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: 1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -121.859376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.859376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.859376 (E_RNA) where: Base-Base interactions energy: -59.512 where: short stacking energy: -47.514 Base-Backbone interact. energy: 0.309 local terms energy: -62.655868 where: bonds (distance) C4'-P energy: -10.291 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -339.448927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.448927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.448927 (E_RNA) where: Base-Base interactions energy: -231.482 where: short stacking energy: -109.053 Base-Backbone interact. energy: 0.074 local terms energy: -108.040259 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -323.722063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.722063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.722063 (E_RNA) where: Base-Base interactions energy: -200.609 where: short stacking energy: -104.155 Base-Backbone interact. energy: -0.374 local terms energy: -122.739223 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -344.628032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.628032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.628032 (E_RNA) where: Base-Base interactions energy: -241.033 where: short stacking energy: -111.031 Base-Backbone interact. energy: 0.914 local terms energy: -104.509035 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -297.442075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.442075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.442075 (E_RNA) where: Base-Base interactions energy: -196.721 where: short stacking energy: -85.799 Base-Backbone interact. energy: -0.446 local terms energy: -100.275434 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -20.401 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: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -269.054709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.054709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.054709 (E_RNA) where: Base-Base interactions energy: -167.089 where: short stacking energy: -79.379 Base-Backbone interact. energy: -0.187 local terms energy: -101.779223 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -244.071341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.071341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.071341 (E_RNA) where: Base-Base interactions energy: -158.434 where: short stacking energy: -80.094 Base-Backbone interact. energy: -0.016 local terms energy: -85.621642 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -214.805225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.805225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.805225 (E_RNA) where: Base-Base interactions energy: -126.982 where: short stacking energy: -60.681 Base-Backbone interact. energy: 1.513 local terms energy: -89.335886 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -129.854638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.854638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.854638 (E_RNA) where: Base-Base interactions energy: -58.416 where: short stacking energy: -46.945 Base-Backbone interact. energy: 0.280 local terms energy: -71.718466 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -139.512122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.512122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.512122 (E_RNA) where: Base-Base interactions energy: -59.685 where: short stacking energy: -40.374 Base-Backbone interact. energy: 0.549 local terms energy: -80.376618 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -111.269947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.269947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.269947 (E_RNA) where: Base-Base interactions energy: -48.503 where: short stacking energy: -40.466 Base-Backbone interact. energy: -0.641 local terms energy: -62.125938 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -361.828663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.828663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.828663 (E_RNA) where: Base-Base interactions energy: -252.205 where: short stacking energy: -110.350 Base-Backbone interact. energy: -0.062 local terms energy: -109.561014 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -354.309387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.309387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.309387 (E_RNA) where: Base-Base interactions energy: -245.915 where: short stacking energy: -109.367 Base-Backbone interact. energy: -0.278 local terms energy: -108.116135 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -320.887467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.887467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.887467 (E_RNA) where: Base-Base interactions energy: -201.089 where: short stacking energy: -111.300 Base-Backbone interact. energy: 0.554 local terms energy: -120.351996 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -300.842108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.842108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.842108 (E_RNA) where: Base-Base interactions energy: -203.004 where: short stacking energy: -83.516 Base-Backbone interact. energy: -0.972 local terms energy: -96.865815 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -280.597793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.597793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.597793 (E_RNA) where: Base-Base interactions energy: -191.134 where: short stacking energy: -84.565 Base-Backbone interact. energy: -0.278 local terms energy: -89.185851 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -17.785 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: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -261.450543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.450543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.450543 (E_RNA) where: Base-Base interactions energy: -182.312 where: short stacking energy: -84.817 Base-Backbone interact. energy: -0.264 local terms energy: -78.873927 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -238.961260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.961260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.961260 (E_RNA) where: Base-Base interactions energy: -154.005 where: short stacking energy: -72.254 Base-Backbone interact. energy: -0.208 local terms energy: -84.748783 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -119.534602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.534602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.534602 (E_RNA) where: Base-Base interactions energy: -45.017 where: short stacking energy: -37.640 Base-Backbone interact. energy: -0.262 local terms energy: -74.255239 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -129.017976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.017976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.017976 (E_RNA) where: Base-Base interactions energy: -56.935 where: short stacking energy: -47.753 Base-Backbone interact. energy: 0.012 local terms energy: -72.095051 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -156.297241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.297241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.297241 (E_RNA) where: Base-Base interactions energy: -86.012 where: short stacking energy: -53.905 Base-Backbone interact. energy: 3.811 local terms energy: -74.095936 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -365.792867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.792867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.792867 (E_RNA) where: Base-Base interactions energy: -245.998 where: short stacking energy: -109.277 Base-Backbone interact. energy: 0.545 local terms energy: -120.339936 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -349.202416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.202416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.202416 (E_RNA) where: Base-Base interactions energy: -248.671 where: short stacking energy: -109.612 Base-Backbone interact. energy: -1.225 local terms energy: -99.306389 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -279.461147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.461147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.461147 (E_RNA) where: Base-Base interactions energy: -187.594 where: short stacking energy: -78.455 Base-Backbone interact. energy: -0.084 local terms energy: -91.782587 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -304.822698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.822698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.822698 (E_RNA) where: Base-Base interactions energy: -201.925 where: short stacking energy: -92.336 Base-Backbone interact. energy: 0.760 local terms energy: -103.658086 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -26.432 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: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -292.487086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.487086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.487086 (E_RNA) where: Base-Base interactions energy: -197.832 where: short stacking energy: -80.161 Base-Backbone interact. energy: 0.751 local terms energy: -95.406659 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -261.299679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.299679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.299679 (E_RNA) where: Base-Base interactions energy: -165.054 where: short stacking energy: -59.622 Base-Backbone interact. energy: -1.149 local terms energy: -95.096677 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -258.809201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.809201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.809201 (E_RNA) where: Base-Base interactions energy: -167.808 where: short stacking energy: -74.756 Base-Backbone interact. energy: -0.050 local terms energy: -90.951294 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -128.834672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.834672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.834672 (E_RNA) where: Base-Base interactions energy: -52.493 where: short stacking energy: -37.061 Base-Backbone interact. energy: -0.379 local terms energy: -75.963154 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -10.865 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: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -182.076629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.076629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.076629 (E_RNA) where: Base-Base interactions energy: -104.378 where: short stacking energy: -53.971 Base-Backbone interact. energy: -0.309 local terms energy: -77.389439 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -102.980570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.980570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.980570 (E_RNA) where: Base-Base interactions energy: -33.253 where: short stacking energy: -32.838 Base-Backbone interact. energy: -0.699 local terms energy: -69.028444 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -358.486775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.486775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.486775 (E_RNA) where: Base-Base interactions energy: -240.710 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.161 local terms energy: -117.615552 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -349.531665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.531665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.531665 (E_RNA) where: Base-Base interactions energy: -238.794 where: short stacking energy: -114.474 Base-Backbone interact. energy: -0.342 local terms energy: -110.395239 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -298.303024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.303024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.303024 (E_RNA) where: Base-Base interactions energy: -196.819 where: short stacking energy: -93.290 Base-Backbone interact. energy: -0.090 local terms energy: -101.394478 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -293.222070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.222070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.222070 (E_RNA) where: Base-Base interactions energy: -196.836 where: short stacking energy: -84.388 Base-Backbone interact. energy: -0.898 local terms energy: -95.488547 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -293.727621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.727621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.727621 (E_RNA) where: Base-Base interactions energy: -183.592 where: short stacking energy: -91.150 Base-Backbone interact. energy: -0.436 local terms energy: -109.699669 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -260.190595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.190595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.190595 (E_RNA) where: Base-Base interactions energy: -169.018 where: short stacking energy: -80.866 Base-Backbone interact. energy: -0.591 local terms energy: -90.581628 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -192.297911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.297911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.297911 (E_RNA) where: Base-Base interactions energy: -103.845 where: short stacking energy: -66.884 Base-Backbone interact. energy: -0.344 local terms energy: -88.108995 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -16.254 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: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -167.674201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.674201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.674201 (E_RNA) where: Base-Base interactions energy: -100.109 where: short stacking energy: -54.444 Base-Backbone interact. energy: -0.523 local terms energy: -67.042002 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -116.333901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.333901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.333901 (E_RNA) where: Base-Base interactions energy: -44.502 where: short stacking energy: -39.262 Base-Backbone interact. energy: -0.839 local terms energy: -70.992869 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -133.894695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.894695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.894695 (E_RNA) where: Base-Base interactions energy: -67.789 where: short stacking energy: -49.367 Base-Backbone interact. energy: -0.217 local terms energy: -65.888950 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -5.142 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: 20 Temperature: 0.900000 Total energy: -357.323528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.323528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.323528 (E_RNA) where: Base-Base interactions energy: -249.520 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.190 local terms energy: -107.613878 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -365.129462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.129462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.129462 (E_RNA) where: Base-Base interactions energy: -246.192 where: short stacking energy: -118.135 Base-Backbone interact. energy: -0.068 local terms energy: -118.869169 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -36.245 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -315.541133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.541133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.541133 (E_RNA) where: Base-Base interactions energy: -209.598 where: short stacking energy: -99.011 Base-Backbone interact. energy: -1.139 local terms energy: -104.804339 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -286.177955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.177955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.177955 (E_RNA) where: Base-Base interactions energy: -193.729 where: short stacking energy: -87.486 Base-Backbone interact. energy: -0.431 local terms energy: -92.017931 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -251.329716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.329716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.329716 (E_RNA) where: Base-Base interactions energy: -159.580 where: short stacking energy: -60.480 Base-Backbone interact. energy: -0.680 local terms energy: -91.069881 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -10.805 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: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -280.017199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.017199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.017199 (E_RNA) where: Base-Base interactions energy: -183.118 where: short stacking energy: -86.040 Base-Backbone interact. energy: -0.744 local terms energy: -96.155207 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -11.749 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: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -151.625815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.625815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.625815 (E_RNA) where: Base-Base interactions energy: -67.338 where: short stacking energy: -67.347 Base-Backbone interact. energy: -0.058 local terms energy: -84.229656 where: bonds (distance) C4'-P energy: -8.905 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -154.306317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.306317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.306317 (E_RNA) where: Base-Base interactions energy: -66.494 where: short stacking energy: -59.354 Base-Backbone interact. energy: -0.089 local terms energy: -87.723601 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -122.241066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.241066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.241066 (E_RNA) where: Base-Base interactions energy: -54.586 where: short stacking energy: -40.075 Base-Backbone interact. energy: 0.861 local terms energy: -68.515838 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -113.481398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.481398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.481398 (E_RNA) where: Base-Base interactions energy: -47.261 where: short stacking energy: -46.723 Base-Backbone interact. energy: -0.434 local terms energy: -65.786549 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -358.856347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.856347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.856347 (E_RNA) where: Base-Base interactions energy: -243.778 where: short stacking energy: -114.253 Base-Backbone interact. energy: -1.254 local terms energy: -113.824164 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -29.040 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -360.767846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.767846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.767846 (E_RNA) where: Base-Base interactions energy: -246.327 where: short stacking energy: -113.145 Base-Backbone interact. energy: -0.220 local terms energy: -114.220899 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -329.695300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.695300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.695300 (E_RNA) where: Base-Base interactions energy: -217.476 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.825 local terms energy: -111.393574 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -295.360713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.360713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.360713 (E_RNA) where: Base-Base interactions energy: -185.785 where: short stacking energy: -87.978 Base-Backbone interact. energy: 0.806 local terms energy: -110.381815 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -279.372695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.372695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.372695 (E_RNA) where: Base-Base interactions energy: -187.349 where: short stacking energy: -82.693 Base-Backbone interact. energy: -0.094 local terms energy: -91.929475 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -297.156472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.156472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.156472 (E_RNA) where: Base-Base interactions energy: -218.031 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.212 local terms energy: -78.913413 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -8.902 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -178.582575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.582575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.582575 (E_RNA) where: Base-Base interactions energy: -98.077 where: short stacking energy: -53.534 Base-Backbone interact. energy: 1.686 local terms energy: -82.191523 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -134.564068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.564068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.564068 (E_RNA) where: Base-Base interactions energy: -61.558 where: short stacking energy: -47.180 Base-Backbone interact. energy: -0.342 local terms energy: -72.663566 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -136.448614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.448614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.448614 (E_RNA) where: Base-Base interactions energy: -66.315 where: short stacking energy: -44.735 Base-Backbone interact. energy: -0.392 local terms energy: -69.741744 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -6.970 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -152.426859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.426859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.426859 (E_RNA) where: Base-Base interactions energy: -75.490 where: short stacking energy: -39.196 Base-Backbone interact. energy: -0.237 local terms energy: -76.700013 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -347.825350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.825350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.825350 (E_RNA) where: Base-Base interactions energy: -248.434 where: short stacking energy: -103.788 Base-Backbone interact. energy: 0.840 local terms energy: -100.231489 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -356.763455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.763455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.763455 (E_RNA) where: Base-Base interactions energy: -239.421 where: short stacking energy: -113.294 Base-Backbone interact. energy: -0.126 local terms energy: -117.216655 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -28.873 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -324.299942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.299942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.299942 (E_RNA) where: Base-Base interactions energy: -212.508 where: short stacking energy: -102.802 Base-Backbone interact. energy: -0.218 local terms energy: -111.573857 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -27.048 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: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -298.093814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.093814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.093814 (E_RNA) where: Base-Base interactions energy: -193.875 where: short stacking energy: -89.603 Base-Backbone interact. energy: -1.039 local terms energy: -103.180563 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -320.402913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.402913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.402913 (E_RNA) where: Base-Base interactions energy: -219.927 where: short stacking energy: -95.908 Base-Backbone interact. energy: -0.535 local terms energy: -99.941786 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -267.690913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.690913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.690913 (E_RNA) where: Base-Base interactions energy: -167.352 where: short stacking energy: -77.900 Base-Backbone interact. energy: 1.989 local terms energy: -102.327573 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -188.396211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.396211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.396211 (E_RNA) where: Base-Base interactions energy: -109.480 where: short stacking energy: -53.763 Base-Backbone interact. energy: -1.192 local terms energy: -77.724576 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -164.819998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.819998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.819998 (E_RNA) where: Base-Base interactions energy: -89.399 where: short stacking energy: -47.642 Base-Backbone interact. energy: -0.218 local terms energy: -75.202115 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -169.159131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.159131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.159131 (E_RNA) where: Base-Base interactions energy: -90.354 where: short stacking energy: -57.272 Base-Backbone interact. energy: -1.078 local terms energy: -77.727177 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -126.887481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.887481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.887481 (E_RNA) where: Base-Base interactions energy: -47.659 where: short stacking energy: -43.087 Base-Backbone interact. energy: -0.006 local terms energy: -79.222087 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -10.671 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: 23 Temperature: 0.900000 Total energy: -351.578257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.578257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.578257 (E_RNA) where: Base-Base interactions energy: -241.421 where: short stacking energy: -110.222 Base-Backbone interact. energy: -0.283 local terms energy: -109.874382 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -352.642659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.642659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.642659 (E_RNA) where: Base-Base interactions energy: -242.434 where: short stacking energy: -109.906 Base-Backbone interact. energy: -0.201 local terms energy: -110.007524 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -323.824961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.824961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.824961 (E_RNA) where: Base-Base interactions energy: -213.686 where: short stacking energy: -104.805 Base-Backbone interact. energy: -0.076 local terms energy: -110.062506 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -329.241376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.241376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.241376 (E_RNA) where: Base-Base interactions energy: -213.752 where: short stacking energy: -103.849 Base-Backbone interact. energy: -1.119 local terms energy: -114.370194 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -297.737802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.737802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.737802 (E_RNA) where: Base-Base interactions energy: -192.969 where: short stacking energy: -93.450 Base-Backbone interact. energy: -0.147 local terms energy: -104.621444 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -248.403800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.403800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.403800 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -86.653 Base-Backbone interact. energy: 0.736 local terms energy: -97.036473 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -18.080 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: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -181.923022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.923022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.923022 (E_RNA) where: Base-Base interactions energy: -94.066 where: short stacking energy: -60.881 Base-Backbone interact. energy: -0.025 local terms energy: -87.832070 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -176.756814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.756814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.756814 (E_RNA) where: Base-Base interactions energy: -92.036 where: short stacking energy: -63.613 Base-Backbone interact. energy: 1.487 local terms energy: -86.208309 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -127.098387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.098387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.098387 (E_RNA) where: Base-Base interactions energy: -57.650 where: short stacking energy: -27.027 Base-Backbone interact. energy: -0.483 local terms energy: -68.964969 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -122.184186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.184186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.184186 (E_RNA) where: Base-Base interactions energy: -48.458 where: short stacking energy: -37.832 Base-Backbone interact. energy: 1.399 local terms energy: -75.125062 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -367.659925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.659925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.659925 (E_RNA) where: Base-Base interactions energy: -249.493 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.170 local terms energy: -117.997007 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -31.832 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: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -331.849712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.849712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.849712 (E_RNA) where: Base-Base interactions energy: -221.075 where: short stacking energy: -102.365 Base-Backbone interact. energy: -0.895 local terms energy: -109.879304 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -334.038567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.038567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.038567 (E_RNA) where: Base-Base interactions energy: -217.351 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.343 local terms energy: -116.344882 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -329.043942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.043942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.043942 (E_RNA) where: Base-Base interactions energy: -220.419 where: short stacking energy: -94.683 Base-Backbone interact. energy: -0.155 local terms energy: -108.470459 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -287.995572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.995572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.995572 (E_RNA) where: Base-Base interactions energy: -178.991 where: short stacking energy: -86.245 Base-Backbone interact. energy: -0.070 local terms energy: -108.934521 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -28.027 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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -253.912960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.912960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.912960 (E_RNA) where: Base-Base interactions energy: -162.960 where: short stacking energy: -76.840 Base-Backbone interact. energy: -0.219 local terms energy: -90.733340 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -181.473687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.473687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.473687 (E_RNA) where: Base-Base interactions energy: -100.100 where: short stacking energy: -54.014 Base-Backbone interact. energy: -0.203 local terms energy: -81.170852 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -155.170084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.170084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.170084 (E_RNA) where: Base-Base interactions energy: -83.970 where: short stacking energy: -57.939 Base-Backbone interact. energy: -0.336 local terms energy: -70.864080 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -155.678960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.678960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.678960 (E_RNA) where: Base-Base interactions energy: -72.626 where: short stacking energy: -36.650 Base-Backbone interact. energy: -1.939 local terms energy: -81.113995 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -106.550716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.550716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.550716 (E_RNA) where: Base-Base interactions energy: -43.837 where: short stacking energy: -39.584 Base-Backbone interact. energy: -0.188 local terms energy: -62.525809 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -361.546127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.546127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.546127 (E_RNA) where: Base-Base interactions energy: -237.977 where: short stacking energy: -118.504 Base-Backbone interact. energy: -0.078 local terms energy: -123.491250 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -36.911 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: 25 Temperature: 0.950000 Total energy: -340.263953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.263953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.263953 (E_RNA) where: Base-Base interactions energy: -231.097 where: short stacking energy: -104.150 Base-Backbone interact. energy: -0.542 local terms energy: -108.625420 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -27.530 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: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -326.507539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.507539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.507539 (E_RNA) where: Base-Base interactions energy: -210.714 where: short stacking energy: -84.706 Base-Backbone interact. energy: -0.670 local terms energy: -115.123773 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -326.131756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.131756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.131756 (E_RNA) where: Base-Base interactions energy: -225.640 where: short stacking energy: -102.357 Base-Backbone interact. energy: 0.685 local terms energy: -101.176623 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -293.031998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.031998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.031998 (E_RNA) where: Base-Base interactions energy: -187.250 where: short stacking energy: -88.602 Base-Backbone interact. energy: -0.252 local terms energy: -105.529515 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -248.810322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.810322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.810322 (E_RNA) where: Base-Base interactions energy: -160.011 where: short stacking energy: -75.225 Base-Backbone interact. energy: -0.393 local terms energy: -88.406219 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -176.542047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.542047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.542047 (E_RNA) where: Base-Base interactions energy: -99.282 where: short stacking energy: -41.516 Base-Backbone interact. energy: -0.482 local terms energy: -76.778469 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -159.572764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.572764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.572764 (E_RNA) where: Base-Base interactions energy: -87.459 where: short stacking energy: -53.882 Base-Backbone interact. energy: 0.021 local terms energy: -72.135502 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -152.139084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.139084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.139084 (E_RNA) where: Base-Base interactions energy: -86.000 where: short stacking energy: -56.476 Base-Backbone interact. energy: -0.839 local terms energy: -65.299621 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -8.061 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -125.382980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.382980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.382980 (E_RNA) where: Base-Base interactions energy: -57.955 where: short stacking energy: -47.325 Base-Backbone interact. energy: -1.005 local terms energy: -66.422873 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -6.825 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: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -338.757507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.757507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.757507 (E_RNA) where: Base-Base interactions energy: -240.569 where: short stacking energy: -112.869 Base-Backbone interact. energy: -0.054 local terms energy: -98.134486 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -352.498086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.498086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.498086 (E_RNA) where: Base-Base interactions energy: -236.440 where: short stacking energy: -105.229 Base-Backbone interact. energy: -1.051 local terms energy: -115.006526 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -344.976269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.976269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.976269 (E_RNA) where: Base-Base interactions energy: -223.070 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.162 local terms energy: -121.744321 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -331.498087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.498087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.498087 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -106.744 Base-Backbone interact. energy: -0.123 local terms energy: -110.122834 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -281.177799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.177799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.177799 (E_RNA) where: Base-Base interactions energy: -182.039 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.037 local terms energy: -99.101790 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -18.684 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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -285.967140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.967140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.967140 (E_RNA) where: Base-Base interactions energy: -187.722 where: short stacking energy: -88.001 Base-Backbone interact. energy: -0.659 local terms energy: -97.586371 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -193.900595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.900595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.900595 (E_RNA) where: Base-Base interactions energy: -121.996 where: short stacking energy: -57.996 Base-Backbone interact. energy: -0.460 local terms energy: -71.443982 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -164.524852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.524852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.524852 (E_RNA) where: Base-Base interactions energy: -85.436 where: short stacking energy: -59.790 Base-Backbone interact. energy: 1.032 local terms energy: -80.120618 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -111.588586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.588586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.588586 (E_RNA) where: Base-Base interactions energy: -38.502 where: short stacking energy: -37.286 Base-Backbone interact. energy: -0.937 local terms energy: -72.150050 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -130.309011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.309011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.309011 (E_RNA) where: Base-Base interactions energy: -60.472 where: short stacking energy: -29.772 Base-Backbone interact. energy: -0.441 local terms energy: -69.396521 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: 2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -343.342295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.342295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.342295 (E_RNA) where: Base-Base interactions energy: -238.414 where: short stacking energy: -101.010 Base-Backbone interact. energy: -0.097 local terms energy: -104.832098 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -363.688297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.688297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.688297 (E_RNA) where: Base-Base interactions energy: -246.148 where: short stacking energy: -114.034 Base-Backbone interact. energy: 1.594 local terms energy: -119.134120 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -328.344879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.344879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.344879 (E_RNA) where: Base-Base interactions energy: -208.889 where: short stacking energy: -106.040 Base-Backbone interact. energy: -0.824 local terms energy: -118.631397 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -319.655841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.655841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.655841 (E_RNA) where: Base-Base interactions energy: -220.930 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.170 local terms energy: -98.555575 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -272.739545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.739545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.739545 (E_RNA) where: Base-Base interactions energy: -176.395 where: short stacking energy: -68.109 Base-Backbone interact. energy: -0.787 local terms energy: -95.557622 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -219.790534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.790534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.790534 (E_RNA) where: Base-Base interactions energy: -133.151 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.399 local terms energy: -86.240521 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -272.392659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.392659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.392659 (E_RNA) where: Base-Base interactions energy: -177.873 where: short stacking energy: -78.156 Base-Backbone interact. energy: -0.108 local terms energy: -94.411179 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -16.820 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: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -151.152895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.152895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.152895 (E_RNA) where: Base-Base interactions energy: -71.532 where: short stacking energy: -49.621 Base-Backbone interact. energy: 0.019 local terms energy: -79.640113 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -116.066714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.066714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.066714 (E_RNA) where: Base-Base interactions energy: -38.992 where: short stacking energy: -34.383 Base-Backbone interact. energy: -0.409 local terms energy: -76.665528 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -6.214 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: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -142.120017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.120017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.120017 (E_RNA) where: Base-Base interactions energy: -56.765 where: short stacking energy: -51.582 Base-Backbone interact. energy: -0.070 local terms energy: -85.285184 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -13.086 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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -359.209148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.209148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.209148 (E_RNA) where: Base-Base interactions energy: -241.480 where: short stacking energy: -113.074 Base-Backbone interact. energy: -0.258 local terms energy: -117.471540 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -338.794549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.794549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.794549 (E_RNA) where: Base-Base interactions energy: -216.102 where: short stacking energy: -109.955 Base-Backbone interact. energy: -1.973 local terms energy: -120.720363 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -30.061 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: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -341.887638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.887638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.887638 (E_RNA) where: Base-Base interactions energy: -225.627 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.624 local terms energy: -115.637419 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -322.165625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.165625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.165625 (E_RNA) where: Base-Base interactions energy: -211.493 where: short stacking energy: -100.087 Base-Backbone interact. energy: -0.124 local terms energy: -110.548253 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -24.161 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: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -291.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.484416 (E_RNA) where: Base-Base interactions energy: -197.555 where: short stacking energy: -74.749 Base-Backbone interact. energy: -0.146 local terms energy: -93.783883 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -218.692129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.692129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.692129 (E_RNA) where: Base-Base interactions energy: -129.083 where: short stacking energy: -46.114 Base-Backbone interact. energy: 0.793 local terms energy: -90.402383 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -268.402620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.402620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.402620 (E_RNA) where: Base-Base interactions energy: -174.947 where: short stacking energy: -86.066 Base-Backbone interact. energy: 0.767 local terms energy: -94.222651 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -17.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -179.908444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.908444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.908444 (E_RNA) where: Base-Base interactions energy: -102.770 where: short stacking energy: -66.915 Base-Backbone interact. energy: -0.154 local terms energy: -76.984047 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -3.703 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -172.521374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.521374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.521374 (E_RNA) where: Base-Base interactions energy: -97.972 where: short stacking energy: -56.900 Base-Backbone interact. energy: -0.267 local terms energy: -74.282057 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -2.635 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: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -123.421480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.421480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.421480 (E_RNA) where: Base-Base interactions energy: -68.903 where: short stacking energy: -35.199 Base-Backbone interact. energy: -0.448 local terms energy: -54.070939 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -363.461434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.461434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.461434 (E_RNA) where: Base-Base interactions energy: -246.156 where: short stacking energy: -115.825 Base-Backbone interact. energy: -0.331 local terms energy: -116.974554 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -351.832390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.832390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.832390 (E_RNA) where: Base-Base interactions energy: -230.426 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.821 local terms energy: -120.585108 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -33.326 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -358.080163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.080163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.080163 (E_RNA) where: Base-Base interactions energy: -243.425 where: short stacking energy: -108.082 Base-Backbone interact. energy: -0.081 local terms energy: -114.573707 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -30.305 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: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -312.849506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.849506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.849506 (E_RNA) where: Base-Base interactions energy: -210.469 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.998 local terms energy: -101.382312 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -311.859169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.859169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.859169 (E_RNA) where: Base-Base interactions energy: -209.780 where: short stacking energy: -90.285 Base-Backbone interact. energy: 0.744 local terms energy: -102.822735 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -296.849765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.849765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.849765 (E_RNA) where: Base-Base interactions energy: -194.926 where: short stacking energy: -85.809 Base-Backbone interact. energy: -0.273 local terms energy: -101.651063 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -27.814 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: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -233.742842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.742842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.742842 (E_RNA) where: Base-Base interactions energy: -136.526 where: short stacking energy: -67.493 Base-Backbone interact. energy: -0.729 local terms energy: -96.488080 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -180.177253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.177253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.177253 (E_RNA) where: Base-Base interactions energy: -91.989 where: short stacking energy: -51.212 Base-Backbone interact. energy: -0.192 local terms energy: -87.995945 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -14.382 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: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -160.190391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.190391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.190391 (E_RNA) where: Base-Base interactions energy: -78.990 where: short stacking energy: -44.556 Base-Backbone interact. energy: -0.357 local terms energy: -80.843391 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -117.973744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.973744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.973744 (E_RNA) where: Base-Base interactions energy: -54.575 where: short stacking energy: -34.884 Base-Backbone interact. energy: -0.421 local terms energy: -62.977562 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: 0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -366.301479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.301479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.301479 (E_RNA) where: Base-Base interactions energy: -248.135 where: short stacking energy: -111.444 Base-Backbone interact. energy: -0.309 local terms energy: -117.856969 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -336.107302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.107302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.107302 (E_RNA) where: Base-Base interactions energy: -226.130 where: short stacking energy: -110.451 Base-Backbone interact. energy: 0.658 local terms energy: -110.635413 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -321.189965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.189965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.189965 (E_RNA) where: Base-Base interactions energy: -217.634 where: short stacking energy: -96.811 Base-Backbone interact. energy: -0.264 local terms energy: -103.292270 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -29.082 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -343.434186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.434186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.434186 (E_RNA) where: Base-Base interactions energy: -236.501 where: short stacking energy: -108.116 Base-Backbone interact. energy: 2.049 local terms energy: -108.982777 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -27.675 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -310.844693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.844693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.844693 (E_RNA) where: Base-Base interactions energy: -197.809 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.697 local terms energy: -112.338811 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -292.887590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.887590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.887590 (E_RNA) where: Base-Base interactions energy: -201.882 where: short stacking energy: -75.930 Base-Backbone interact. energy: -0.352 local terms energy: -90.653726 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -194.602194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.602194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.602194 (E_RNA) where: Base-Base interactions energy: -114.192 where: short stacking energy: -68.325 Base-Backbone interact. energy: -0.490 local terms energy: -79.920605 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -170.099561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.099561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.099561 (E_RNA) where: Base-Base interactions energy: -99.295 where: short stacking energy: -51.162 Base-Backbone interact. energy: -0.303 local terms energy: -70.501822 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -159.482270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.482270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.482270 (E_RNA) where: Base-Base interactions energy: -79.748 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.258 local terms energy: -79.475834 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -109.509279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.509279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.509279 (E_RNA) where: Base-Base interactions energy: -41.709 where: short stacking energy: -39.326 Base-Backbone interact. energy: -0.174 local terms energy: -67.626388 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -369.752676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.752676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.752676 (E_RNA) where: Base-Base interactions energy: -246.313 where: short stacking energy: -116.400 Base-Backbone interact. energy: -1.389 local terms energy: -122.050915 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -332.843951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.843951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.843951 (E_RNA) where: Base-Base interactions energy: -223.287 where: short stacking energy: -108.965 Base-Backbone interact. energy: 2.288 local terms energy: -111.844594 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -18.250 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: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -317.293144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.293144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.293144 (E_RNA) where: Base-Base interactions energy: -217.769 where: short stacking energy: -98.132 Base-Backbone interact. energy: -0.742 local terms energy: -98.781878 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -20.146 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: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -322.702781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.702781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.702781 (E_RNA) where: Base-Base interactions energy: -219.784 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.051 local terms energy: -102.867276 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -22.859 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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -320.194406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.194406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.194406 (E_RNA) where: Base-Base interactions energy: -211.242 where: short stacking energy: -98.386 Base-Backbone interact. energy: -0.417 local terms energy: -108.535933 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -295.822782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.822782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.822782 (E_RNA) where: Base-Base interactions energy: -197.734 where: short stacking energy: -85.305 Base-Backbone interact. energy: -0.432 local terms energy: -97.656207 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -182.000744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.000744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.000744 (E_RNA) where: Base-Base interactions energy: -103.763 where: short stacking energy: -58.814 Base-Backbone interact. energy: -0.025 local terms energy: -78.212179 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -171.359749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.359749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.359749 (E_RNA) where: Base-Base interactions energy: -105.538 where: short stacking energy: -57.172 Base-Backbone interact. energy: -0.752 local terms energy: -65.069151 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -9.974 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -6.138 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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -133.887132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.887132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.887132 (E_RNA) where: Base-Base interactions energy: -57.428 where: short stacking energy: -46.778 Base-Backbone interact. energy: 0.297 local terms energy: -76.755938 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -123.965605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.965605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.965605 (E_RNA) where: Base-Base interactions energy: -48.215 where: short stacking energy: -46.613 Base-Backbone interact. energy: 0.055 local terms energy: -75.805697 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -367.199386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.199386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.199386 (E_RNA) where: Base-Base interactions energy: -244.854 where: short stacking energy: -113.111 Base-Backbone interact. energy: 0.130 local terms energy: -122.475262 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -35.067 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -325.289523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.289523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.289523 (E_RNA) where: Base-Base interactions energy: -221.971 where: short stacking energy: -100.181 Base-Backbone interact. energy: -0.326 local terms energy: -102.991982 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -23.887 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: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -330.661023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.661023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.661023 (E_RNA) where: Base-Base interactions energy: -223.941 where: short stacking energy: -94.921 Base-Backbone interact. energy: -0.248 local terms energy: -106.472123 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -317.979284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.979284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.979284 (E_RNA) where: Base-Base interactions energy: -207.952 where: short stacking energy: -92.344 Base-Backbone interact. energy: -0.569 local terms energy: -109.457926 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -294.306006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.306006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.306006 (E_RNA) where: Base-Base interactions energy: -185.051 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.409 local terms energy: -108.846455 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -283.633945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.633945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.633945 (E_RNA) where: Base-Base interactions energy: -182.349 where: short stacking energy: -77.131 Base-Backbone interact. energy: -0.150 local terms energy: -101.134882 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -194.357803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.357803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.357803 (E_RNA) where: Base-Base interactions energy: -110.423 where: short stacking energy: -59.301 Base-Backbone interact. energy: -0.298 local terms energy: -83.636956 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -195.149093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.149093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.149093 (E_RNA) where: Base-Base interactions energy: -115.198 where: short stacking energy: -61.447 Base-Backbone interact. energy: -0.135 local terms energy: -79.816659 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -114.609138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.609138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.609138 (E_RNA) where: Base-Base interactions energy: -49.564 where: short stacking energy: -46.123 Base-Backbone interact. energy: -0.226 local terms energy: -64.818697 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -8.307 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -110.339011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.339011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.339011 (E_RNA) where: Base-Base interactions energy: -49.461 where: short stacking energy: -49.461 Base-Backbone interact. energy: -0.158 local terms energy: -60.720264 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -3.684 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -366.564096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.564096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.564096 (E_RNA) where: Base-Base interactions energy: -250.040 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.037 local terms energy: -116.486867 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -311.489719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.489719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.489719 (E_RNA) where: Base-Base interactions energy: -213.059 where: short stacking energy: -85.496 Base-Backbone interact. energy: -1.198 local terms energy: -97.233050 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -15.287 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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -321.807327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.807327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.807327 (E_RNA) where: Base-Base interactions energy: -213.537 where: short stacking energy: -105.660 Base-Backbone interact. energy: -0.643 local terms energy: -107.627217 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -311.104423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.104423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.104423 (E_RNA) where: Base-Base interactions energy: -207.505 where: short stacking energy: -93.372 Base-Backbone interact. energy: -1.144 local terms energy: -102.456219 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -313.691008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.691008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.691008 (E_RNA) where: Base-Base interactions energy: -214.239 where: short stacking energy: -82.343 Base-Backbone interact. energy: -0.074 local terms energy: -99.377672 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -292.341845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.341845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.341845 (E_RNA) where: Base-Base interactions energy: -204.237 where: short stacking energy: -82.656 Base-Backbone interact. energy: 0.033 local terms energy: -88.137776 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -192.704691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.704691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.704691 (E_RNA) where: Base-Base interactions energy: -117.228 where: short stacking energy: -62.769 Base-Backbone interact. energy: -0.183 local terms energy: -75.293573 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -6.378 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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -197.609372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.609372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.609372 (E_RNA) where: Base-Base interactions energy: -109.727 where: short stacking energy: -50.590 Base-Backbone interact. energy: -0.113 local terms energy: -87.769347 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -118.883764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.883764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.883764 (E_RNA) where: Base-Base interactions energy: -40.295 where: short stacking energy: -38.658 Base-Backbone interact. energy: 1.520 local terms energy: -80.108588 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: 1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -100.013106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.013106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.013106 (E_RNA) where: Base-Base interactions energy: -36.554 where: short stacking energy: -36.248 Base-Backbone interact. energy: -0.134 local terms energy: -63.325547 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -366.216431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.216431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.216431 (E_RNA) where: Base-Base interactions energy: -244.210 where: short stacking energy: -112.994 Base-Backbone interact. energy: -0.087 local terms energy: -121.919028 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -33.456 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: 34 Temperature: 0.950000 Total energy: -319.452192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.452192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.452192 (E_RNA) where: Base-Base interactions energy: -204.863 where: short stacking energy: -91.515 Base-Backbone interact. energy: -0.845 local terms energy: -113.744167 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -333.017346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.017346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.017346 (E_RNA) where: Base-Base interactions energy: -221.317 where: short stacking energy: -103.638 Base-Backbone interact. energy: 0.771 local terms energy: -112.472148 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -312.247005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.247005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.247005 (E_RNA) where: Base-Base interactions energy: -208.928 where: short stacking energy: -100.866 Base-Backbone interact. energy: 0.856 local terms energy: -104.175495 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -306.778257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.778257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.778257 (E_RNA) where: Base-Base interactions energy: -202.008 where: short stacking energy: -84.035 Base-Backbone interact. energy: -0.525 local terms energy: -104.245163 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -22.702 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: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -267.315591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.315591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.315591 (E_RNA) where: Base-Base interactions energy: -185.049 where: short stacking energy: -83.871 Base-Backbone interact. energy: 0.842 local terms energy: -83.107872 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -218.966219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.966219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.966219 (E_RNA) where: Base-Base interactions energy: -124.669 where: short stacking energy: -63.284 Base-Backbone interact. energy: -0.333 local terms energy: -93.964270 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -14.939 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: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -172.658064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.658064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.658064 (E_RNA) where: Base-Base interactions energy: -98.151 where: short stacking energy: -54.770 Base-Backbone interact. energy: -0.418 local terms energy: -74.088532 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -156.903529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.903529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.903529 (E_RNA) where: Base-Base interactions energy: -72.645 where: short stacking energy: -40.732 Base-Backbone interact. energy: -0.529 local terms energy: -83.729352 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -130.465487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.465487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.465487 (E_RNA) where: Base-Base interactions energy: -62.521 where: short stacking energy: -46.756 Base-Backbone interact. energy: -0.248 local terms energy: -67.696588 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -365.798439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.798439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.798439 (E_RNA) where: Base-Base interactions energy: -247.056 where: short stacking energy: -112.866 Base-Backbone interact. energy: -0.630 local terms energy: -118.112105 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -31.040 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: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -338.942507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.942507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.942507 (E_RNA) where: Base-Base interactions energy: -224.740 where: short stacking energy: -105.755 Base-Backbone interact. energy: -0.203 local terms energy: -113.999732 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -30.959 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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -341.587482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.587482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.587482 (E_RNA) where: Base-Base interactions energy: -232.915 where: short stacking energy: -99.564 Base-Backbone interact. energy: -0.197 local terms energy: -108.475756 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -25.095 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -323.631498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.631498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.631498 (E_RNA) where: Base-Base interactions energy: -210.965 where: short stacking energy: -104.944 Base-Backbone interact. energy: -1.097 local terms energy: -111.569029 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -281.707257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.707257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.707257 (E_RNA) where: Base-Base interactions energy: -186.092 where: short stacking energy: -88.851 Base-Backbone interact. energy: -0.482 local terms energy: -95.133548 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -292.051638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.051638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.051638 (E_RNA) where: Base-Base interactions energy: -191.159 where: short stacking energy: -98.968 Base-Backbone interact. energy: -0.435 local terms energy: -100.457412 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -28.626 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: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -241.349565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.349565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.349565 (E_RNA) where: Base-Base interactions energy: -137.603 where: short stacking energy: -65.302 Base-Backbone interact. energy: 1.780 local terms energy: -105.526004 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -186.179175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.179175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.179175 (E_RNA) where: Base-Base interactions energy: -108.673 where: short stacking energy: -55.675 Base-Backbone interact. energy: -0.255 local terms energy: -77.251320 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -126.510890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.510890 (E_RNA) where: Base-Base interactions energy: -47.006 where: short stacking energy: -43.247 Base-Backbone interact. energy: -0.491 local terms energy: -79.014427 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -121.022293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.022293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.022293 (E_RNA) where: Base-Base interactions energy: -56.767 where: short stacking energy: -36.021 Base-Backbone interact. energy: -0.528 local terms energy: -63.728027 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: 5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -347.537846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.537846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.537846 (E_RNA) where: Base-Base interactions energy: -234.468 where: short stacking energy: -102.708 Base-Backbone interact. energy: -0.405 local terms energy: -112.664845 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -27.190 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: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -351.325579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.325579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.325579 (E_RNA) where: Base-Base interactions energy: -237.520 where: short stacking energy: -104.084 Base-Backbone interact. energy: -0.790 local terms energy: -113.015875 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -25.793 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -325.385736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.385736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.385736 (E_RNA) where: Base-Base interactions energy: -212.742 where: short stacking energy: -103.429 Base-Backbone interact. energy: -0.032 local terms energy: -112.612119 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -332.477582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.477582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.477582 (E_RNA) where: Base-Base interactions energy: -223.973 where: short stacking energy: -107.269 Base-Backbone interact. energy: -1.334 local terms energy: -107.170233 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -24.881 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: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -288.173843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.173843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.173843 (E_RNA) where: Base-Base interactions energy: -191.219 where: short stacking energy: -83.985 Base-Backbone interact. energy: 2.012 local terms energy: -98.967598 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -277.160433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.160433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.160433 (E_RNA) where: Base-Base interactions energy: -177.662 where: short stacking energy: -81.735 Base-Backbone interact. energy: -0.485 local terms energy: -99.012753 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -190.749954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.749954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.749954 (E_RNA) where: Base-Base interactions energy: -115.268 where: short stacking energy: -53.019 Base-Backbone interact. energy: 1.790 local terms energy: -77.271624 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -6.235 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: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -201.757808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.757808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.757808 (E_RNA) where: Base-Base interactions energy: -112.263 where: short stacking energy: -51.977 Base-Backbone interact. energy: -0.200 local terms energy: -89.294786 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -15.022 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: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -165.200637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.200637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.200637 (E_RNA) where: Base-Base interactions energy: -95.771 where: short stacking energy: -43.857 Base-Backbone interact. energy: -1.241 local terms energy: -68.188516 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -109.044568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.044568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.044568 (E_RNA) where: Base-Base interactions energy: -33.473 where: short stacking energy: -31.531 Base-Backbone interact. energy: -0.220 local terms energy: -75.351654 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -363.283708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.283708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.283708 (E_RNA) where: Base-Base interactions energy: -252.163 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.368 local terms energy: -110.753115 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -352.612571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.612571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.612571 (E_RNA) where: Base-Base interactions energy: -236.701 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.062 local terms energy: -115.849923 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -30.661 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -333.078087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.078087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.078087 (E_RNA) where: Base-Base interactions energy: -218.140 where: short stacking energy: -100.878 Base-Backbone interact. energy: -1.373 local terms energy: -113.565281 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -303.063213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.063213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.063213 (E_RNA) where: Base-Base interactions energy: -199.804 where: short stacking energy: -95.811 Base-Backbone interact. energy: -1.007 local terms energy: -102.252587 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -309.795113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.795113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.795113 (E_RNA) where: Base-Base interactions energy: -212.131 where: short stacking energy: -97.226 Base-Backbone interact. energy: -0.463 local terms energy: -97.201180 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -286.734046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.734046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.734046 (E_RNA) where: Base-Base interactions energy: -206.409 where: short stacking energy: -85.509 Base-Backbone interact. energy: -0.783 local terms energy: -79.541289 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -191.932736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.932736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.932736 (E_RNA) where: Base-Base interactions energy: -94.589 where: short stacking energy: -60.296 Base-Backbone interact. energy: -0.356 local terms energy: -96.988072 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -13.744 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -229.600067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.600067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.600067 (E_RNA) where: Base-Base interactions energy: -143.161 where: short stacking energy: -71.821 Base-Backbone interact. energy: -0.257 local terms energy: -86.182132 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -14.703 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: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -191.595289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.595289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.595289 (E_RNA) where: Base-Base interactions energy: -106.651 where: short stacking energy: -65.207 Base-Backbone interact. energy: -0.339 local terms energy: -84.605280 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -115.563961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.563961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.563961 (E_RNA) where: Base-Base interactions energy: -34.071 where: short stacking energy: -25.713 Base-Backbone interact. energy: -1.574 local terms energy: -79.918819 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -365.636280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.636280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.636280 (E_RNA) where: Base-Base interactions energy: -249.987 where: short stacking energy: -109.750 Base-Backbone interact. energy: -0.261 local terms energy: -115.388535 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -356.822535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.822535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.822535 (E_RNA) where: Base-Base interactions energy: -240.149 where: short stacking energy: -107.032 Base-Backbone interact. energy: 0.021 local terms energy: -116.694061 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -333.764932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.764932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.764932 (E_RNA) where: Base-Base interactions energy: -223.265 where: short stacking energy: -94.809 Base-Backbone interact. energy: 1.559 local terms energy: -112.058980 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -16.285 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -304.783198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.783198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.783198 (E_RNA) where: Base-Base interactions energy: -202.599 where: short stacking energy: -93.258 Base-Backbone interact. energy: -1.139 local terms energy: -101.045917 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -24.929 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: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -300.455576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.455576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.455576 (E_RNA) where: Base-Base interactions energy: -197.296 where: short stacking energy: -86.757 Base-Backbone interact. energy: -1.218 local terms energy: -101.941226 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -14.054 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: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -292.129849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.129849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.129849 (E_RNA) where: Base-Base interactions energy: -203.340 where: short stacking energy: -79.065 Base-Backbone interact. energy: -0.651 local terms energy: -88.139270 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -203.722077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.722077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.722077 (E_RNA) where: Base-Base interactions energy: -128.236 where: short stacking energy: -59.458 Base-Backbone interact. energy: -0.169 local terms energy: -75.317459 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -5.404 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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -203.722129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.722129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.722129 (E_RNA) where: Base-Base interactions energy: -128.097 where: short stacking energy: -60.993 Base-Backbone interact. energy: -1.922 local terms energy: -73.702349 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -166.907832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.907832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.907832 (E_RNA) where: Base-Base interactions energy: -88.360 where: short stacking energy: -34.755 Base-Backbone interact. energy: 0.468 local terms energy: -79.015522 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: 3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -114.544449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.544449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.544449 (E_RNA) where: Base-Base interactions energy: -58.351 where: short stacking energy: -50.681 Base-Backbone interact. energy: -0.531 local terms energy: -55.662378 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -360.880862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.880862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.880862 (E_RNA) where: Base-Base interactions energy: -242.223 where: short stacking energy: -113.327 Base-Backbone interact. energy: -0.329 local terms energy: -118.328931 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -352.286421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.286421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.286421 (E_RNA) where: Base-Base interactions energy: -232.684 where: short stacking energy: -108.259 Base-Backbone interact. energy: -1.154 local terms energy: -118.448454 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -326.696152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.696152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.696152 (E_RNA) where: Base-Base interactions energy: -218.833 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.850 local terms energy: -107.013195 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -304.476236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.476236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.476236 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.195 local terms energy: -111.121763 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -306.494176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.494176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.494176 (E_RNA) where: Base-Base interactions energy: -215.216 where: short stacking energy: -98.918 Base-Backbone interact. energy: 1.394 local terms energy: -92.672124 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -297.311957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.311957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.311957 (E_RNA) where: Base-Base interactions energy: -203.895 where: short stacking energy: -74.827 Base-Backbone interact. energy: -1.563 local terms energy: -91.854545 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -17.329 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: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -218.805231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.805231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.805231 (E_RNA) where: Base-Base interactions energy: -131.705 where: short stacking energy: -73.989 Base-Backbone interact. energy: -0.793 local terms energy: -86.307128 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -133.819380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.819380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.819380 (E_RNA) where: Base-Base interactions energy: -56.809 where: short stacking energy: -50.768 Base-Backbone interact. energy: -0.555 local terms energy: -76.455879 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -3.192 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: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -125.221913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.221913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.221913 (E_RNA) where: Base-Base interactions energy: -57.456 where: short stacking energy: -28.984 Base-Backbone interact. energy: -0.293 local terms energy: -67.473043 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -4.204 tors. eta vs tors. theta energy: -1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -144.489287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.489287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.489287 (E_RNA) where: Base-Base interactions energy: -75.670 where: short stacking energy: -52.109 Base-Backbone interact. energy: -1.336 local terms energy: -67.483077 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -363.020341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.020341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.020341 (E_RNA) where: Base-Base interactions energy: -247.711 where: short stacking energy: -118.901 Base-Backbone interact. energy: -0.115 local terms energy: -115.195094 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -359.191970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.191970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.191970 (E_RNA) where: Base-Base interactions energy: -245.187 where: short stacking energy: -104.678 Base-Backbone interact. energy: -0.475 local terms energy: -113.529070 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -334.277600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.277600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.277600 (E_RNA) where: Base-Base interactions energy: -214.568 where: short stacking energy: -94.212 Base-Backbone interact. energy: -0.351 local terms energy: -119.357990 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -314.374693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.374693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.374693 (E_RNA) where: Base-Base interactions energy: -212.444 where: short stacking energy: -97.983 Base-Backbone interact. energy: -0.876 local terms energy: -101.054712 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -303.991000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.991000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.991000 (E_RNA) where: Base-Base interactions energy: -217.929 where: short stacking energy: -83.304 Base-Backbone interact. energy: -1.705 local terms energy: -84.357202 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -292.176845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.176845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.176845 (E_RNA) where: Base-Base interactions energy: -190.663 where: short stacking energy: -87.456 Base-Backbone interact. energy: -0.527 local terms energy: -100.986098 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -200.459792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.459792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.459792 (E_RNA) where: Base-Base interactions energy: -125.517 where: short stacking energy: -63.791 Base-Backbone interact. energy: -0.625 local terms energy: -74.316929 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -130.714706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.714706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.714706 (E_RNA) where: Base-Base interactions energy: -61.679 where: short stacking energy: -46.271 Base-Backbone interact. energy: -0.136 local terms energy: -68.899134 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -149.250661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.250661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.250661 (E_RNA) where: Base-Base interactions energy: -89.277 where: short stacking energy: -60.232 Base-Backbone interact. energy: 0.347 local terms energy: -60.320802 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -148.237436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.237436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.237436 (E_RNA) where: Base-Base interactions energy: -71.067 where: short stacking energy: -39.187 Base-Backbone interact. energy: 0.181 local terms energy: -77.351500 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -2.872 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: 41 Temperature: 0.900000 Total energy: -362.268685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.268685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.268685 (E_RNA) where: Base-Base interactions energy: -238.435 where: short stacking energy: -111.823 Base-Backbone interact. energy: -0.900 local terms energy: -122.933747 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -350.816983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.816983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.816983 (E_RNA) where: Base-Base interactions energy: -235.671 where: short stacking energy: -103.868 Base-Backbone interact. energy: -1.574 local terms energy: -113.571735 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -334.210541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.210541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.210541 (E_RNA) where: Base-Base interactions energy: -222.097 where: short stacking energy: -109.366 Base-Backbone interact. energy: -0.140 local terms energy: -111.973081 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -320.475393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.475393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.475393 (E_RNA) where: Base-Base interactions energy: -213.548 where: short stacking energy: -78.009 Base-Backbone interact. energy: 0.111 local terms energy: -107.038039 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -21.241 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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -281.672559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.672559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.672559 (E_RNA) where: Base-Base interactions energy: -188.320 where: short stacking energy: -93.522 Base-Backbone interact. energy: -0.714 local terms energy: -92.638714 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -296.967438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.967438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.967438 (E_RNA) where: Base-Base interactions energy: -193.090 where: short stacking energy: -89.258 Base-Backbone interact. energy: -0.975 local terms energy: -102.902372 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -238.872299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.872299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.872299 (E_RNA) where: Base-Base interactions energy: -147.485 where: short stacking energy: -67.171 Base-Backbone interact. energy: -1.706 local terms energy: -89.681264 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -182.986354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.986354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.986354 (E_RNA) where: Base-Base interactions energy: -101.366 where: short stacking energy: -62.677 Base-Backbone interact. energy: 0.385 local terms energy: -82.004886 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -11.139 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: 41 Temperature: 1.300000 Total energy: -126.413128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.413128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.413128 (E_RNA) where: Base-Base interactions energy: -66.903 where: short stacking energy: -42.308 Base-Backbone interact. energy: 1.267 local terms energy: -60.777270 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -162.843600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.843600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.843600 (E_RNA) where: Base-Base interactions energy: -98.096 where: short stacking energy: -57.768 Base-Backbone interact. energy: 0.973 local terms energy: -65.720198 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -364.306015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.306015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.306015 (E_RNA) where: Base-Base interactions energy: -253.055 where: short stacking energy: -111.358 Base-Backbone interact. energy: -0.571 local terms energy: -110.680342 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -30.357 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: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -364.553601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.553601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.553601 (E_RNA) where: Base-Base interactions energy: -245.022 where: short stacking energy: -120.728 Base-Backbone interact. energy: -2.777 local terms energy: -116.754155 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -337.732979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.732979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.732979 (E_RNA) where: Base-Base interactions energy: -221.608 where: short stacking energy: -95.426 Base-Backbone interact. energy: -0.220 local terms energy: -115.904724 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -325.041294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.041294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.041294 (E_RNA) where: Base-Base interactions energy: -220.386 where: short stacking energy: -94.453 Base-Backbone interact. energy: -0.331 local terms energy: -104.324052 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -320.616074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.616074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.616074 (E_RNA) where: Base-Base interactions energy: -210.738 where: short stacking energy: -96.917 Base-Backbone interact. energy: -0.039 local terms energy: -109.838668 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -276.501764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.501764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.501764 (E_RNA) where: Base-Base interactions energy: -179.051 where: short stacking energy: -83.584 Base-Backbone interact. energy: -0.599 local terms energy: -96.852013 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -20.525 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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -233.996986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.996986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.996986 (E_RNA) where: Base-Base interactions energy: -145.652 where: short stacking energy: -73.654 Base-Backbone interact. energy: -1.215 local terms energy: -87.130343 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -166.720222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.720222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.720222 (E_RNA) where: Base-Base interactions energy: -104.174 where: short stacking energy: -51.435 Base-Backbone interact. energy: -0.419 local terms energy: -62.127246 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -128.185002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.185002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.185002 (E_RNA) where: Base-Base interactions energy: -61.973 where: short stacking energy: -40.727 Base-Backbone interact. energy: 2.322 local terms energy: -68.534594 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -110.588150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.588150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.588150 (E_RNA) where: Base-Base interactions energy: -37.490 where: short stacking energy: -35.448 Base-Backbone interact. energy: -0.715 local terms energy: -72.382854 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: 1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -362.941167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.941167 (E_RNA) where: Base-Base interactions energy: -244.519 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.843 local terms energy: -117.579791 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -29.425 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: 43 Temperature: 0.950000 Total energy: -351.156846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.156846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.156846 (E_RNA) where: Base-Base interactions energy: -231.938 where: short stacking energy: -104.936 Base-Backbone interact. energy: -0.696 local terms energy: -118.522435 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -341.295261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.295261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.295261 (E_RNA) where: Base-Base interactions energy: -229.058 where: short stacking energy: -114.862 Base-Backbone interact. energy: 0.724 local terms energy: -112.961112 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -26.721 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: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -332.133748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.133748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.133748 (E_RNA) where: Base-Base interactions energy: -224.147 where: short stacking energy: -103.999 Base-Backbone interact. energy: -0.002 local terms energy: -107.985395 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -310.466189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.466189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.466189 (E_RNA) where: Base-Base interactions energy: -213.406 where: short stacking energy: -89.272 Base-Backbone interact. energy: -0.591 local terms energy: -96.469858 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -248.580435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.580435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.580435 (E_RNA) where: Base-Base interactions energy: -154.108 where: short stacking energy: -77.827 Base-Backbone interact. energy: -0.390 local terms energy: -94.083115 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -265.118172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.118172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.118172 (E_RNA) where: Base-Base interactions energy: -173.477 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.389 local terms energy: -91.252682 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -21.476 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -176.809018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.809018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.809018 (E_RNA) where: Base-Base interactions energy: -110.165 where: short stacking energy: -50.292 Base-Backbone interact. energy: 1.873 local terms energy: -68.516494 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -115.628797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.628797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.628797 (E_RNA) where: Base-Base interactions energy: -41.678 where: short stacking energy: -36.776 Base-Backbone interact. energy: -0.560 local terms energy: -73.391452 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -150.488562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.488562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.488562 (E_RNA) where: Base-Base interactions energy: -74.953 where: short stacking energy: -45.393 Base-Backbone interact. energy: -0.105 local terms energy: -75.430427 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -352.691542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.691542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.691542 (E_RNA) where: Base-Base interactions energy: -242.307 where: short stacking energy: -98.270 Base-Backbone interact. energy: -0.309 local terms energy: -110.074982 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -348.568886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.568886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.568886 (E_RNA) where: Base-Base interactions energy: -231.848 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.602 local terms energy: -116.118845 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -325.866232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.866232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.866232 (E_RNA) where: Base-Base interactions energy: -210.693 where: short stacking energy: -98.642 Base-Backbone interact. energy: 1.303 local terms energy: -116.476277 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -29.483 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -314.179308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.179308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.179308 (E_RNA) where: Base-Base interactions energy: -207.253 where: short stacking energy: -99.098 Base-Backbone interact. energy: -0.252 local terms energy: -106.675226 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -303.033660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.033660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.033660 (E_RNA) where: Base-Base interactions energy: -201.210 where: short stacking energy: -74.948 Base-Backbone interact. energy: -0.594 local terms energy: -101.230363 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -220.906056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.906056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.906056 (E_RNA) where: Base-Base interactions energy: -121.711 where: short stacking energy: -64.816 Base-Backbone interact. energy: -0.295 local terms energy: -98.899664 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -271.782881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.782881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.782881 (E_RNA) where: Base-Base interactions energy: -173.206 where: short stacking energy: -80.051 Base-Backbone interact. energy: -0.309 local terms energy: -98.267440 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -187.259609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.259609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.259609 (E_RNA) where: Base-Base interactions energy: -114.573 where: short stacking energy: -54.362 Base-Backbone interact. energy: 0.619 local terms energy: -73.305578 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -208.372490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.372490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.372490 (E_RNA) where: Base-Base interactions energy: -131.631 where: short stacking energy: -60.383 Base-Backbone interact. energy: -0.505 local terms energy: -76.237112 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -125.405367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.405367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.405367 (E_RNA) where: Base-Base interactions energy: -55.929 where: short stacking energy: -37.344 Base-Backbone interact. energy: -0.060 local terms energy: -69.416017 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -362.323871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.323871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.323871 (E_RNA) where: Base-Base interactions energy: -241.779 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.312 local terms energy: -120.233452 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -16.611 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: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -342.385754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.385754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.385754 (E_RNA) where: Base-Base interactions energy: -230.967 where: short stacking energy: -103.295 Base-Backbone interact. energy: -1.022 local terms energy: -110.396942 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -332.844178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.844178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.844178 (E_RNA) where: Base-Base interactions energy: -235.878 where: short stacking energy: -106.030 Base-Backbone interact. energy: -0.036 local terms energy: -96.930242 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -22.023 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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -333.950299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.950299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.950299 (E_RNA) where: Base-Base interactions energy: -220.104 where: short stacking energy: -104.332 Base-Backbone interact. energy: -0.159 local terms energy: -113.687228 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -297.872777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.872777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.872777 (E_RNA) where: Base-Base interactions energy: -195.821 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.162 local terms energy: -101.889945 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -268.746688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.746688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.746688 (E_RNA) where: Base-Base interactions energy: -173.341 where: short stacking energy: -80.102 Base-Backbone interact. energy: -0.262 local terms energy: -95.144074 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -231.907518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.907518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.907518 (E_RNA) where: Base-Base interactions energy: -133.761 where: short stacking energy: -66.559 Base-Backbone interact. energy: -0.190 local terms energy: -97.956961 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -15.133 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: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -185.661252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.661252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.661252 (E_RNA) where: Base-Base interactions energy: -106.244 where: short stacking energy: -60.564 Base-Backbone interact. energy: -0.310 local terms energy: -79.107610 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -170.317745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.317745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.317745 (E_RNA) where: Base-Base interactions energy: -95.937 where: short stacking energy: -56.431 Base-Backbone interact. energy: -0.579 local terms energy: -73.801756 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -114.894860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.894860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.894860 (E_RNA) where: Base-Base interactions energy: -34.851 where: short stacking energy: -34.851 Base-Backbone interact. energy: -0.206 local terms energy: -79.837591 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -361.252494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.252494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.252494 (E_RNA) where: Base-Base interactions energy: -236.135 where: short stacking energy: -108.200 Base-Backbone interact. energy: -0.760 local terms energy: -124.357471 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -343.707691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.707691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.707691 (E_RNA) where: Base-Base interactions energy: -223.095 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.284 local terms energy: -120.328613 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -325.002845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.002845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.002845 (E_RNA) where: Base-Base interactions energy: -224.405 where: short stacking energy: -98.335 Base-Backbone interact. energy: -0.554 local terms energy: -100.043777 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -24.020 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -323.357444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.357444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.357444 (E_RNA) where: Base-Base interactions energy: -206.152 where: short stacking energy: -104.979 Base-Backbone interact. energy: 0.640 local terms energy: -117.845974 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -30.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -280.230062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.230062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.230062 (E_RNA) where: Base-Base interactions energy: -174.272 where: short stacking energy: -86.975 Base-Backbone interact. energy: -0.053 local terms energy: -105.904545 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -21.436 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: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -280.926642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.926642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.926642 (E_RNA) where: Base-Base interactions energy: -194.597 where: short stacking energy: -73.275 Base-Backbone interact. energy: 3.238 local terms energy: -89.567386 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -199.164673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.164673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.164673 (E_RNA) where: Base-Base interactions energy: -115.284 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.064 local terms energy: -83.815835 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -201.400511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.400511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.400511 (E_RNA) where: Base-Base interactions energy: -130.254 where: short stacking energy: -64.561 Base-Backbone interact. energy: -0.513 local terms energy: -70.633455 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -171.828319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.828319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.828319 (E_RNA) where: Base-Base interactions energy: -90.477 where: short stacking energy: -52.772 Base-Backbone interact. energy: -0.056 local terms energy: -81.295159 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -106.036547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.036547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.036547 (E_RNA) where: Base-Base interactions energy: -41.526 where: short stacking energy: -41.526 Base-Backbone interact. energy: -0.390 local terms energy: -64.121125 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: 0.612 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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -348.025714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.025714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.025714 (E_RNA) where: Base-Base interactions energy: -237.239 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.001 local terms energy: -110.785112 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -345.851010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.851010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.851010 (E_RNA) where: Base-Base interactions energy: -229.611 where: short stacking energy: -106.564 Base-Backbone interact. energy: -1.061 local terms energy: -115.179102 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -336.811001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.811001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.811001 (E_RNA) where: Base-Base interactions energy: -223.607 where: short stacking energy: -100.434 Base-Backbone interact. energy: -0.910 local terms energy: -112.294601 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -322.802246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.802246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.802246 (E_RNA) where: Base-Base interactions energy: -212.476 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.317 local terms energy: -110.009178 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -33.447 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: 47 Temperature: 1.100000 Total energy: -291.190226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.190226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.190226 (E_RNA) where: Base-Base interactions energy: -182.090 where: short stacking energy: -93.935 Base-Backbone interact. energy: -0.859 local terms energy: -108.240526 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -24.575 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: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -295.052683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.052683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.052683 (E_RNA) where: Base-Base interactions energy: -201.046 where: short stacking energy: -76.311 Base-Backbone interact. energy: 1.582 local terms energy: -95.588125 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -190.049299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.049299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.049299 (E_RNA) where: Base-Base interactions energy: -115.073 where: short stacking energy: -57.161 Base-Backbone interact. energy: 0.119 local terms energy: -75.095096 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -141.591085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.591085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.591085 (E_RNA) where: Base-Base interactions energy: -62.531 where: short stacking energy: -31.587 Base-Backbone interact. energy: -1.069 local terms energy: -77.991354 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -218.006916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.006916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.006916 (E_RNA) where: Base-Base interactions energy: -131.573 where: short stacking energy: -52.127 Base-Backbone interact. energy: -1.467 local terms energy: -84.966999 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -13.165 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -120.446369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.446369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.446369 (E_RNA) where: Base-Base interactions energy: -54.866 where: short stacking energy: -34.163 Base-Backbone interact. energy: -0.397 local terms energy: -65.183437 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -357.450156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.450156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.450156 (E_RNA) where: Base-Base interactions energy: -236.200 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.829 local terms energy: -120.421120 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -350.525216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.525216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.525216 (E_RNA) where: Base-Base interactions energy: -238.798 where: short stacking energy: -115.990 Base-Backbone interact. energy: -0.001 local terms energy: -111.726227 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -333.591295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.591295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.591295 (E_RNA) where: Base-Base interactions energy: -224.471 where: short stacking energy: -103.038 Base-Backbone interact. energy: -1.765 local terms energy: -107.355015 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -322.839468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.839468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.839468 (E_RNA) where: Base-Base interactions energy: -216.037 where: short stacking energy: -103.486 Base-Backbone interact. energy: -0.685 local terms energy: -106.117399 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -28.128 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: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -299.996503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.996503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.996503 (E_RNA) where: Base-Base interactions energy: -199.307 where: short stacking energy: -79.657 Base-Backbone interact. energy: -0.156 local terms energy: -100.534496 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -271.885316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.885316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.885316 (E_RNA) where: Base-Base interactions energy: -178.351 where: short stacking energy: -91.940 Base-Backbone interact. energy: -0.417 local terms energy: -93.116502 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -22.591 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: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -187.124809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.124809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.124809 (E_RNA) where: Base-Base interactions energy: -108.269 where: short stacking energy: -70.458 Base-Backbone interact. energy: 0.038 local terms energy: -78.894642 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -116.566878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.566878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.566878 (E_RNA) where: Base-Base interactions energy: -46.468 where: short stacking energy: -37.525 Base-Backbone interact. energy: -0.153 local terms energy: -69.945958 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -203.770535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.770535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.770535 (E_RNA) where: Base-Base interactions energy: -116.993 where: short stacking energy: -54.411 Base-Backbone interact. energy: -0.410 local terms energy: -86.367867 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -11.204 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -121.598342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.598342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.598342 (E_RNA) where: Base-Base interactions energy: -51.373 where: short stacking energy: -40.801 Base-Backbone interact. energy: -0.671 local terms energy: -69.554568 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: 3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -368.497176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.497176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.497176 (E_RNA) where: Base-Base interactions energy: -249.338 where: short stacking energy: -114.804 Base-Backbone interact. energy: -1.157 local terms energy: -118.001860 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -32.663 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: 49 Temperature: 0.950000 Total energy: -355.795317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.795317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.795317 (E_RNA) where: Base-Base interactions energy: -247.004 where: short stacking energy: -110.820 Base-Backbone interact. energy: -0.888 local terms energy: -107.903044 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -336.511981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.511981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.511981 (E_RNA) where: Base-Base interactions energy: -224.108 where: short stacking energy: -100.395 Base-Backbone interact. energy: 0.860 local terms energy: -113.263883 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -28.205 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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -321.304771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.304771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.304771 (E_RNA) where: Base-Base interactions energy: -214.831 where: short stacking energy: -105.406 Base-Backbone interact. energy: -0.059 local terms energy: -106.415073 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -24.874 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -305.583714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.583714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.583714 (E_RNA) where: Base-Base interactions energy: -211.723 where: short stacking energy: -91.566 Base-Backbone interact. energy: 0.160 local terms energy: -94.021049 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -285.654247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.654247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.654247 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -97.797 Base-Backbone interact. energy: -1.352 local terms energy: -92.684079 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -186.531113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.531113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.531113 (E_RNA) where: Base-Base interactions energy: -94.840 where: short stacking energy: -57.851 Base-Backbone interact. energy: -0.120 local terms energy: -91.571202 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -209.600885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.600885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.600885 (E_RNA) where: Base-Base interactions energy: -138.628 where: short stacking energy: -67.907 Base-Backbone interact. energy: 1.195 local terms energy: -72.167423 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -14.815 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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -122.488083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.488083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.488083 (E_RNA) where: Base-Base interactions energy: -39.669 where: short stacking energy: -27.897 Base-Backbone interact. energy: -0.225 local terms energy: -82.594361 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -9.875 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -126.032726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.032726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.032726 (E_RNA) where: Base-Base interactions energy: -66.502 where: short stacking energy: -27.852 Base-Backbone interact. energy: -0.855 local terms energy: -58.675422 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: 5.289 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: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -354.365650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.365650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.365650 (E_RNA) where: Base-Base interactions energy: -238.372 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.344 local terms energy: -115.649790 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -360.994954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.994954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.994954 (E_RNA) where: Base-Base interactions energy: -242.792 where: short stacking energy: -115.462 Base-Backbone interact. energy: 0.011 local terms energy: -118.213779 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -12.092 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -344.349725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.349725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.349725 (E_RNA) where: Base-Base interactions energy: -219.596 where: short stacking energy: -110.651 Base-Backbone interact. energy: -0.004 local terms energy: -124.749340 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -30.728 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: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -321.709798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.709798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.709798 (E_RNA) where: Base-Base interactions energy: -212.698 where: short stacking energy: -99.856 Base-Backbone interact. energy: 1.700 local terms energy: -110.711644 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -26.934 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: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -286.040167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.040167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.040167 (E_RNA) where: Base-Base interactions energy: -183.605 where: short stacking energy: -90.243 Base-Backbone interact. energy: -1.150 local terms energy: -101.284919 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -293.419319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.419319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.419319 (E_RNA) where: Base-Base interactions energy: -206.347 where: short stacking energy: -84.835 Base-Backbone interact. energy: -0.436 local terms energy: -86.636003 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -214.685671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.685671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.685671 (E_RNA) where: Base-Base interactions energy: -116.759 where: short stacking energy: -66.246 Base-Backbone interact. energy: 0.071 local terms energy: -97.997312 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -199.872010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.872010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.872010 (E_RNA) where: Base-Base interactions energy: -127.413 where: short stacking energy: -58.461 Base-Backbone interact. energy: -0.183 local terms energy: -72.275815 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -6.506 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: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -150.464563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.464563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.464563 (E_RNA) where: Base-Base interactions energy: -82.381 where: short stacking energy: -59.094 Base-Backbone interact. energy: -0.625 local terms energy: -67.458983 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -111.229014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.229014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.229014 (E_RNA) where: Base-Base interactions energy: -43.024 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.531 local terms energy: -67.673986 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: 2.412 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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -359.404623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.404623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.404623 (E_RNA) where: Base-Base interactions energy: -254.422 where: short stacking energy: -114.392 Base-Backbone interact. energy: -0.067 local terms energy: -104.916160 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -354.379207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.379207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.379207 (E_RNA) where: Base-Base interactions energy: -238.987 where: short stacking energy: -112.796 Base-Backbone interact. energy: -1.332 local terms energy: -114.059537 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -321.468070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.468070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.468070 (E_RNA) where: Base-Base interactions energy: -218.747 where: short stacking energy: -95.672 Base-Backbone interact. energy: -0.153 local terms energy: -102.568012 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -326.699859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.699859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.699859 (E_RNA) where: Base-Base interactions energy: -221.389 where: short stacking energy: -101.565 Base-Backbone interact. energy: -0.405 local terms energy: -104.905937 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -279.742340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.742340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.742340 (E_RNA) where: Base-Base interactions energy: -171.545 where: short stacking energy: -80.323 Base-Backbone interact. energy: -0.109 local terms energy: -108.087691 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -265.380694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.380694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.380694 (E_RNA) where: Base-Base interactions energy: -167.984 where: short stacking energy: -79.378 Base-Backbone interact. energy: -0.209 local terms energy: -97.187496 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -216.602945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.602945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.602945 (E_RNA) where: Base-Base interactions energy: -126.795 where: short stacking energy: -64.410 Base-Backbone interact. energy: -0.091 local terms energy: -89.717142 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -12.365 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: 51 Temperature: 1.250000 Total energy: -219.882400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.882400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.882400 (E_RNA) where: Base-Base interactions energy: -140.413 where: short stacking energy: -69.429 Base-Backbone interact. energy: -0.211 local terms energy: -79.258148 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -123.670493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.670493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.670493 (E_RNA) where: Base-Base interactions energy: -48.088 where: short stacking energy: -48.088 Base-Backbone interact. energy: -0.174 local terms energy: -75.408773 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -120.137293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.137293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.137293 (E_RNA) where: Base-Base interactions energy: -47.685 where: short stacking energy: -26.340 Base-Backbone interact. energy: -0.548 local terms energy: -71.904705 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: 2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -355.786934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.786934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.786934 (E_RNA) where: Base-Base interactions energy: -247.462 where: short stacking energy: -115.767 Base-Backbone interact. energy: -1.646 local terms energy: -106.678851 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -27.897 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -354.447456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.447456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.447456 (E_RNA) where: Base-Base interactions energy: -241.966 where: short stacking energy: -104.276 Base-Backbone interact. energy: -0.020 local terms energy: -112.461630 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -31.825 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -336.676196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.676196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.676196 (E_RNA) where: Base-Base interactions energy: -226.256 where: short stacking energy: -110.395 Base-Backbone interact. energy: 0.096 local terms energy: -110.516113 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -310.850897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.850897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.850897 (E_RNA) where: Base-Base interactions energy: -209.666 where: short stacking energy: -91.905 Base-Backbone interact. energy: 1.077 local terms energy: -102.261681 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -274.378173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.378173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.378173 (E_RNA) where: Base-Base interactions energy: -180.821 where: short stacking energy: -80.179 Base-Backbone interact. energy: -0.421 local terms energy: -93.136864 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -292.644403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.644403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.644403 (E_RNA) where: Base-Base interactions energy: -194.126 where: short stacking energy: -100.368 Base-Backbone interact. energy: -0.419 local terms energy: -98.099122 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -23.311 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: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -228.723447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.723447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.723447 (E_RNA) where: Base-Base interactions energy: -139.726 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.131 local terms energy: -88.866217 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -13.788 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -219.555966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.555966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.555966 (E_RNA) where: Base-Base interactions energy: -133.818 where: short stacking energy: -70.105 Base-Backbone interact. energy: 0.852 local terms energy: -86.589908 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -171.524705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.524705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.524705 (E_RNA) where: Base-Base interactions energy: -87.779 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.110 local terms energy: -83.635515 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -138.796751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.796751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.796751 (E_RNA) where: Base-Base interactions energy: -74.317 where: short stacking energy: -42.531 Base-Backbone interact. energy: -0.118 local terms energy: -64.361567 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -8.011 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -6.152 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: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -362.361845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.361845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.361845 (E_RNA) where: Base-Base interactions energy: -245.865 where: short stacking energy: -105.041 Base-Backbone interact. energy: -0.229 local terms energy: -116.268105 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -351.711316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.711316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.711316 (E_RNA) where: Base-Base interactions energy: -238.234 where: short stacking energy: -109.661 Base-Backbone interact. energy: -0.621 local terms energy: -112.856288 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -26.575 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -338.997045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.997045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.997045 (E_RNA) where: Base-Base interactions energy: -233.986 where: short stacking energy: -108.932 Base-Backbone interact. energy: -0.067 local terms energy: -104.943258 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -300.957900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.957900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.957900 (E_RNA) where: Base-Base interactions energy: -203.848 where: short stacking energy: -93.099 Base-Backbone interact. energy: -0.282 local terms energy: -96.827604 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -21.194 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: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -289.217432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.217432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.217432 (E_RNA) where: Base-Base interactions energy: -187.517 where: short stacking energy: -78.304 Base-Backbone interact. energy: -0.283 local terms energy: -101.417645 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -290.237304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.237304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.237304 (E_RNA) where: Base-Base interactions energy: -186.323 where: short stacking energy: -94.891 Base-Backbone interact. energy: -0.077 local terms energy: -103.837689 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -28.393 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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -245.682634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.682634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.682634 (E_RNA) where: Base-Base interactions energy: -160.927 where: short stacking energy: -66.079 Base-Backbone interact. energy: -0.743 local terms energy: -84.013022 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -193.103974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.103974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.103974 (E_RNA) where: Base-Base interactions energy: -108.060 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.419 local terms energy: -84.624666 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -14.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -165.232072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.232072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.232072 (E_RNA) where: Base-Base interactions energy: -100.074 where: short stacking energy: -55.397 Base-Backbone interact. energy: 0.220 local terms energy: -65.378561 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -142.154874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.154874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.154874 (E_RNA) where: Base-Base interactions energy: -61.002 where: short stacking energy: -28.982 Base-Backbone interact. energy: -0.762 local terms energy: -80.391031 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -369.318140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.318140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.318140 (E_RNA) where: Base-Base interactions energy: -245.623 where: short stacking energy: -115.829 Base-Backbone interact. energy: 1.044 local terms energy: -124.739464 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -32.089 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: 54 Temperature: 0.950000 Total energy: -366.041480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.041480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.041480 (E_RNA) where: Base-Base interactions energy: -245.904 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.886 local terms energy: -119.251953 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -16.676 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -334.863430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.863430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.863430 (E_RNA) where: Base-Base interactions energy: -226.674 where: short stacking energy: -107.256 Base-Backbone interact. energy: 1.308 local terms energy: -109.497375 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -28.935 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -301.362336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.362336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.362336 (E_RNA) where: Base-Base interactions energy: -191.455 where: short stacking energy: -97.240 Base-Backbone interact. energy: -0.161 local terms energy: -109.746037 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -275.405373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.405373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.405373 (E_RNA) where: Base-Base interactions energy: -168.685 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.137 local terms energy: -106.583300 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -277.272211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.272211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.272211 (E_RNA) where: Base-Base interactions energy: -191.800 where: short stacking energy: -81.017 Base-Backbone interact. energy: -0.816 local terms energy: -84.656378 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -19.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -266.014858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.014858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.014858 (E_RNA) where: Base-Base interactions energy: -184.823 where: short stacking energy: -82.554 Base-Backbone interact. energy: 2.580 local terms energy: -83.771778 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -195.867524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.867524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.867524 (E_RNA) where: Base-Base interactions energy: -115.566 where: short stacking energy: -56.139 Base-Backbone interact. energy: 0.726 local terms energy: -81.027604 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -8.802 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -163.533784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.533784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.533784 (E_RNA) where: Base-Base interactions energy: -90.384 where: short stacking energy: -49.454 Base-Backbone interact. energy: -0.332 local terms energy: -72.817387 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -11.195 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -152.858919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.858919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.858919 (E_RNA) where: Base-Base interactions energy: -88.570 where: short stacking energy: -48.385 Base-Backbone interact. energy: -1.073 local terms energy: -63.216896 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -361.656926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.656926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.656926 (E_RNA) where: Base-Base interactions energy: -241.357 where: short stacking energy: -112.898 Base-Backbone interact. energy: -1.191 local terms energy: -119.108160 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -352.669576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.669576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.669576 (E_RNA) where: Base-Base interactions energy: -236.414 where: short stacking energy: -109.890 Base-Backbone interact. energy: -0.595 local terms energy: -115.660466 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -347.598335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.598335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.598335 (E_RNA) where: Base-Base interactions energy: -238.172 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.402 local terms energy: -109.024283 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -295.929792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.929792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.929792 (E_RNA) where: Base-Base interactions energy: -193.957 where: short stacking energy: -84.834 Base-Backbone interact. energy: -0.624 local terms energy: -101.349005 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -295.810359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.810359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.810359 (E_RNA) where: Base-Base interactions energy: -192.008 where: short stacking energy: -93.388 Base-Backbone interact. energy: -0.770 local terms energy: -103.032608 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -278.912627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.912627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.912627 (E_RNA) where: Base-Base interactions energy: -174.849 where: short stacking energy: -82.595 Base-Backbone interact. energy: 0.114 local terms energy: -104.176873 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -262.488379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.488379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.488379 (E_RNA) where: Base-Base interactions energy: -178.398 where: short stacking energy: -81.444 Base-Backbone interact. energy: -0.237 local terms energy: -83.854177 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -10.340 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -233.852665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.852665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.852665 (E_RNA) where: Base-Base interactions energy: -149.889 where: short stacking energy: -64.897 Base-Backbone interact. energy: -0.212 local terms energy: -83.752118 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -13.875 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -180.418262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.418262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.418262 (E_RNA) where: Base-Base interactions energy: -96.116 where: short stacking energy: -58.062 Base-Backbone interact. energy: 0.157 local terms energy: -84.459757 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -107.069806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.069806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.069806 (E_RNA) where: Base-Base interactions energy: -40.403 where: short stacking energy: -34.241 Base-Backbone interact. energy: 0.780 local terms energy: -67.447138 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: 0.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -353.910568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.910568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.910568 (E_RNA) where: Base-Base interactions energy: -238.890 where: short stacking energy: -100.962 Base-Backbone interact. energy: -0.715 local terms energy: -114.305159 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -350.654549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.654549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.654549 (E_RNA) where: Base-Base interactions energy: -232.568 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.045 local terms energy: -118.041678 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -346.168729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.168729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.168729 (E_RNA) where: Base-Base interactions energy: -233.500 where: short stacking energy: -109.347 Base-Backbone interact. energy: 0.255 local terms energy: -112.924139 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -281.196668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.196668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.196668 (E_RNA) where: Base-Base interactions energy: -189.773 where: short stacking energy: -82.004 Base-Backbone interact. energy: 1.234 local terms energy: -92.658147 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -16.930 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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -301.449319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.449319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.449319 (E_RNA) where: Base-Base interactions energy: -211.638 where: short stacking energy: -87.797 Base-Backbone interact. energy: -0.604 local terms energy: -89.206826 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -20.542 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -281.662745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.662745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.662745 (E_RNA) where: Base-Base interactions energy: -181.051 where: short stacking energy: -83.048 Base-Backbone interact. energy: -0.854 local terms energy: -99.757270 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -274.742793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.742793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.742793 (E_RNA) where: Base-Base interactions energy: -178.538 where: short stacking energy: -84.409 Base-Backbone interact. energy: 0.486 local terms energy: -96.690475 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -260.040114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.040114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.040114 (E_RNA) where: Base-Base interactions energy: -164.933 where: short stacking energy: -68.801 Base-Backbone interact. energy: -0.326 local terms energy: -94.781194 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -11.482 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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -129.624406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.624406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.624406 (E_RNA) where: Base-Base interactions energy: -51.764 where: short stacking energy: -33.949 Base-Backbone interact. energy: 0.615 local terms energy: -78.475181 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: 0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -127.431473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.431473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.431473 (E_RNA) where: Base-Base interactions energy: -58.202 where: short stacking energy: -43.447 Base-Backbone interact. energy: -0.607 local terms energy: -68.622400 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -363.044990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.044990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.044990 (E_RNA) where: Base-Base interactions energy: -245.288 where: short stacking energy: -118.764 Base-Backbone interact. energy: -1.704 local terms energy: -116.053710 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -360.219021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.219021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.219021 (E_RNA) where: Base-Base interactions energy: -240.274 where: short stacking energy: -111.236 Base-Backbone interact. energy: -0.965 local terms energy: -118.980768 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -356.772846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.772846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.772846 (E_RNA) where: Base-Base interactions energy: -244.972 where: short stacking energy: -108.107 Base-Backbone interact. energy: -0.040 local terms energy: -111.760662 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -353.030810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.030810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.030810 (E_RNA) where: Base-Base interactions energy: -240.909 where: short stacking energy: -109.458 Base-Backbone interact. energy: -0.146 local terms energy: -111.976492 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -279.522843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.522843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.522843 (E_RNA) where: Base-Base interactions energy: -186.870 where: short stacking energy: -90.913 Base-Backbone interact. energy: -1.070 local terms energy: -91.582670 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -246.967405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.967405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.967405 (E_RNA) where: Base-Base interactions energy: -170.713 where: short stacking energy: -63.347 Base-Backbone interact. energy: -0.512 local terms energy: -75.743045 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -265.795448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.795448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.795448 (E_RNA) where: Base-Base interactions energy: -168.499 where: short stacking energy: -87.070 Base-Backbone interact. energy: -0.172 local terms energy: -97.125209 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -17.825 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -222.472759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.472759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.472759 (E_RNA) where: Base-Base interactions energy: -143.645 where: short stacking energy: -68.816 Base-Backbone interact. energy: -0.474 local terms energy: -78.353777 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -13.919 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -110.767500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.767500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.767500 (E_RNA) where: Base-Base interactions energy: -47.898 where: short stacking energy: -39.743 Base-Backbone interact. energy: 1.984 local terms energy: -64.852687 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -2.355 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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -114.685049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.685049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.685049 (E_RNA) where: Base-Base interactions energy: -47.680 where: short stacking energy: -47.680 Base-Backbone interact. energy: 0.334 local terms energy: -67.338800 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -355.593604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.593604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.593604 (E_RNA) where: Base-Base interactions energy: -233.770 where: short stacking energy: -110.218 Base-Backbone interact. energy: 0.134 local terms energy: -121.957576 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -344.774812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.774812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.774812 (E_RNA) where: Base-Base interactions energy: -227.887 where: short stacking energy: -101.376 Base-Backbone interact. energy: -0.512 local terms energy: -116.375640 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -362.691361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.691361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.691361 (E_RNA) where: Base-Base interactions energy: -247.870 where: short stacking energy: -112.570 Base-Backbone interact. energy: -0.076 local terms energy: -114.745575 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -344.391823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.391823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.391823 (E_RNA) where: Base-Base interactions energy: -230.660 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.014 local terms energy: -113.717796 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -256.696768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.696768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.696768 (E_RNA) where: Base-Base interactions energy: -166.870 where: short stacking energy: -71.318 Base-Backbone interact. energy: 0.392 local terms energy: -90.217978 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -304.988434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.988434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.988434 (E_RNA) where: Base-Base interactions energy: -206.824 where: short stacking energy: -88.168 Base-Backbone interact. energy: -0.115 local terms energy: -98.049190 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -269.890894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.890894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.890894 (E_RNA) where: Base-Base interactions energy: -178.469 where: short stacking energy: -81.905 Base-Backbone interact. energy: -0.398 local terms energy: -91.023663 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -242.489719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.489719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.489719 (E_RNA) where: Base-Base interactions energy: -151.041 where: short stacking energy: -69.141 Base-Backbone interact. energy: 0.799 local terms energy: -92.247617 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -11.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -118.286652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.286652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.286652 (E_RNA) where: Base-Base interactions energy: -45.973 where: short stacking energy: -29.632 Base-Backbone interact. energy: -0.128 local terms energy: -72.185454 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -4.265 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: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -120.028258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.028258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.028258 (E_RNA) where: Base-Base interactions energy: -44.755 where: short stacking energy: -40.980 Base-Backbone interact. energy: -1.232 local terms energy: -74.041562 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: 1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -360.940714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.940714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.940714 (E_RNA) where: Base-Base interactions energy: -246.248 where: short stacking energy: -108.614 Base-Backbone interact. energy: 2.138 local terms energy: -116.830885 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -350.746286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.746286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.746286 (E_RNA) where: Base-Base interactions energy: -236.838 where: short stacking energy: -99.134 Base-Backbone interact. energy: -0.526 local terms energy: -113.382470 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -29.005 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -338.742527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.742527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.742527 (E_RNA) where: Base-Base interactions energy: -219.100 where: short stacking energy: -94.236 Base-Backbone interact. energy: -1.744 local terms energy: -117.898055 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -28.674 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -343.959776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.959776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.959776 (E_RNA) where: Base-Base interactions energy: -233.544 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.235 local terms energy: -110.180408 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -28.480 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -251.977443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.977443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.977443 (E_RNA) where: Base-Base interactions energy: -165.975 where: short stacking energy: -70.304 Base-Backbone interact. energy: -0.409 local terms energy: -85.592817 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -18.364 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -312.572120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.572120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.572120 (E_RNA) where: Base-Base interactions energy: -218.226 where: short stacking energy: -97.012 Base-Backbone interact. energy: 0.513 local terms energy: -94.859001 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -248.986384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.986384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.986384 (E_RNA) where: Base-Base interactions energy: -159.347 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.107 local terms energy: -89.532648 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -222.361165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.361165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.361165 (E_RNA) where: Base-Base interactions energy: -156.590 where: short stacking energy: -73.794 Base-Backbone interact. energy: 0.018 local terms energy: -65.789027 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -8.280 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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -128.350244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.350244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.350244 (E_RNA) where: Base-Base interactions energy: -52.126 where: short stacking energy: -51.882 Base-Backbone interact. energy: -0.412 local terms energy: -75.813044 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -120.735680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.735680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.735680 (E_RNA) where: Base-Base interactions energy: -54.615 where: short stacking energy: -43.822 Base-Backbone interact. energy: 1.217 local terms energy: -67.337928 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -365.896682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.896682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.896682 (E_RNA) where: Base-Base interactions energy: -245.591 where: short stacking energy: -109.712 Base-Backbone interact. energy: -0.111 local terms energy: -120.194253 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -35.432 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -360.421398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.421398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.421398 (E_RNA) where: Base-Base interactions energy: -236.647 where: short stacking energy: -116.209 Base-Backbone interact. energy: -1.372 local terms energy: -122.402865 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -356.270801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.270801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.270801 (E_RNA) where: Base-Base interactions energy: -249.663 where: short stacking energy: -109.391 Base-Backbone interact. energy: 0.898 local terms energy: -107.506001 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -313.638653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.638653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.638653 (E_RNA) where: Base-Base interactions energy: -206.932 where: short stacking energy: -91.725 Base-Backbone interact. energy: 0.128 local terms energy: -106.835170 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -325.392226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.392226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.392226 (E_RNA) where: Base-Base interactions energy: -220.553 where: short stacking energy: -102.262 Base-Backbone interact. energy: -0.166 local terms energy: -104.673278 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -27.524 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -244.732853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.732853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.732853 (E_RNA) where: Base-Base interactions energy: -152.534 where: short stacking energy: -63.799 Base-Backbone interact. energy: 1.089 local terms energy: -93.288253 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -273.093720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.093720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.093720 (E_RNA) where: Base-Base interactions energy: -184.049 where: short stacking energy: -92.131 Base-Backbone interact. energy: 0.082 local terms energy: -89.127289 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -218.910634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.910634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.910634 (E_RNA) where: Base-Base interactions energy: -142.711 where: short stacking energy: -69.390 Base-Backbone interact. energy: -0.960 local terms energy: -75.239284 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -140.666011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.666011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.666011 (E_RNA) where: Base-Base interactions energy: -60.578 where: short stacking energy: -40.675 Base-Backbone interact. energy: -0.527 local terms energy: -79.561170 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -111.886066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.886066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.886066 (E_RNA) where: Base-Base interactions energy: -46.433 where: short stacking energy: -38.658 Base-Backbone interact. energy: -0.356 local terms energy: -65.096592 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -6.963 flat angles P-C4'-P energy: -0.357 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -368.723789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.723789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.723789 (E_RNA) where: Base-Base interactions energy: -243.649 where: short stacking energy: -115.322 Base-Backbone interact. energy: -0.651 local terms energy: -124.423710 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -365.278704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.278704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.278704 (E_RNA) where: Base-Base interactions energy: -253.895 where: short stacking energy: -111.095 Base-Backbone interact. energy: -0.169 local terms energy: -111.214728 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -357.652988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.652988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.652988 (E_RNA) where: Base-Base interactions energy: -242.947 where: short stacking energy: -117.252 Base-Backbone interact. energy: -0.035 local terms energy: -114.671209 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -346.683592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.683592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.683592 (E_RNA) where: Base-Base interactions energy: -227.413 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.034 local terms energy: -119.236704 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -283.577545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.577545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.577545 (E_RNA) where: Base-Base interactions energy: -197.434 where: short stacking energy: -82.946 Base-Backbone interact. energy: -0.296 local terms energy: -85.847505 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -17.393 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -300.828142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.828142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.828142 (E_RNA) where: Base-Base interactions energy: -196.042 where: short stacking energy: -101.771 Base-Backbone interact. energy: -0.418 local terms energy: -104.368534 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -216.876537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.876537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.876537 (E_RNA) where: Base-Base interactions energy: -137.960 where: short stacking energy: -61.355 Base-Backbone interact. energy: -0.235 local terms energy: -78.682036 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -8.638 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: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -185.216188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.216188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.216188 (E_RNA) where: Base-Base interactions energy: -110.879 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.817 local terms energy: -73.519858 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -117.366657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.366657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.366657 (E_RNA) where: Base-Base interactions energy: -54.609 where: short stacking energy: -43.226 Base-Backbone interact. energy: -0.234 local terms energy: -62.523679 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -9.953 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -8.171 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -121.536512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.536512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.536512 (E_RNA) where: Base-Base interactions energy: -49.477 where: short stacking energy: -35.965 Base-Backbone interact. energy: 0.258 local terms energy: -72.318285 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -358.891476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.891476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.891476 (E_RNA) where: Base-Base interactions energy: -246.539 where: short stacking energy: -117.241 Base-Backbone interact. energy: -1.289 local terms energy: -111.063317 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -32.378 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -349.787855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.787855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.787855 (E_RNA) where: Base-Base interactions energy: -234.657 where: short stacking energy: -103.226 Base-Backbone interact. energy: -1.697 local terms energy: -113.433723 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -368.923302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.923302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.923302 (E_RNA) where: Base-Base interactions energy: -243.977 where: short stacking energy: -116.137 Base-Backbone interact. energy: -0.199 local terms energy: -124.747782 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -342.185112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.185112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.185112 (E_RNA) where: Base-Base interactions energy: -230.569 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.174 local terms energy: -111.442047 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -29.439 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: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -296.077853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.077853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.077853 (E_RNA) where: Base-Base interactions energy: -181.636 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.415 local terms energy: -114.026552 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -287.769101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.769101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.769101 (E_RNA) where: Base-Base interactions energy: -189.362 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.110 local terms energy: -98.296858 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -220.654954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.654954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.654954 (E_RNA) where: Base-Base interactions energy: -137.369 where: short stacking energy: -71.581 Base-Backbone interact. energy: -0.391 local terms energy: -82.894419 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -202.185049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.185049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.185049 (E_RNA) where: Base-Base interactions energy: -117.332 where: short stacking energy: -63.219 Base-Backbone interact. energy: -0.387 local terms energy: -84.466734 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -116.626401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.626401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.626401 (E_RNA) where: Base-Base interactions energy: -46.251 where: short stacking energy: -46.251 Base-Backbone interact. energy: -0.820 local terms energy: -69.555234 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -9.440 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -127.738643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.738643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.738643 (E_RNA) where: Base-Base interactions energy: -41.654 where: short stacking energy: -40.776 Base-Backbone interact. energy: -0.177 local terms energy: -85.907864 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -358.107124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.107124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.107124 (E_RNA) where: Base-Base interactions energy: -239.002 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.420 local terms energy: -118.684505 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -31.503 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -358.269870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.269870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.269870 (E_RNA) where: Base-Base interactions energy: -252.032 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.432 local terms energy: -105.805554 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -339.836112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.836112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.836112 (E_RNA) where: Base-Base interactions energy: -225.245 where: short stacking energy: -97.903 Base-Backbone interact. energy: -0.099 local terms energy: -114.492542 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -355.816822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.816822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.816822 (E_RNA) where: Base-Base interactions energy: -253.481 where: short stacking energy: -105.503 Base-Backbone interact. energy: 0.955 local terms energy: -103.290716 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -29.557 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: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -306.973474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.973474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.973474 (E_RNA) where: Base-Base interactions energy: -190.570 where: short stacking energy: -91.250 Base-Backbone interact. energy: -0.397 local terms energy: -116.007104 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -30.216 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: 63 Temperature: 1.150000 Total energy: -286.727974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.727974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.727974 (E_RNA) where: Base-Base interactions energy: -179.013 where: short stacking energy: -86.321 Base-Backbone interact. energy: -0.086 local terms energy: -107.628626 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -191.470806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.470806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.470806 (E_RNA) where: Base-Base interactions energy: -104.737 where: short stacking energy: -52.415 Base-Backbone interact. energy: -0.734 local terms energy: -85.999835 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -190.266816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.266816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.266816 (E_RNA) where: Base-Base interactions energy: -121.382 where: short stacking energy: -58.843 Base-Backbone interact. energy: -0.595 local terms energy: -68.289917 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -144.234304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.234304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.234304 (E_RNA) where: Base-Base interactions energy: -67.100 where: short stacking energy: -33.759 Base-Backbone interact. energy: -0.547 local terms energy: -76.587621 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -115.505429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.505429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.505429 (E_RNA) where: Base-Base interactions energy: -43.669 where: short stacking energy: -43.134 Base-Backbone interact. energy: -0.395 local terms energy: -71.440446 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -5.980 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: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -374.205202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.205202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.205202 (E_RNA) where: Base-Base interactions energy: -253.188 where: short stacking energy: -122.323 Base-Backbone interact. energy: 0.709 local terms energy: -121.726012 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -351.880122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.880122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.880122 (E_RNA) where: Base-Base interactions energy: -228.552 where: short stacking energy: -100.610 Base-Backbone interact. energy: -1.913 local terms energy: -121.415286 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -351.535597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.535597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.535597 (E_RNA) where: Base-Base interactions energy: -236.151 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.407 local terms energy: -114.977072 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -353.894384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.894384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.894384 (E_RNA) where: Base-Base interactions energy: -245.658 where: short stacking energy: -108.626 Base-Backbone interact. energy: -0.020 local terms energy: -108.216574 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -10.962 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: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -285.490558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.490558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.490558 (E_RNA) where: Base-Base interactions energy: -195.409 where: short stacking energy: -96.060 Base-Backbone interact. energy: 1.256 local terms energy: -91.337502 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -264.272387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.272387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.272387 (E_RNA) where: Base-Base interactions energy: -171.133 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.248 local terms energy: -92.891214 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -210.994153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.994153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.994153 (E_RNA) where: Base-Base interactions energy: -115.000 where: short stacking energy: -56.576 Base-Backbone interact. energy: -1.100 local terms energy: -94.894091 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -222.128880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.128880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.128880 (E_RNA) where: Base-Base interactions energy: -137.141 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.233 local terms energy: -84.754470 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -125.559268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.559268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.559268 (E_RNA) where: Base-Base interactions energy: -63.306 where: short stacking energy: -44.085 Base-Backbone interact. energy: -0.186 local terms energy: -62.067268 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -9.489 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -122.725031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.725031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.725031 (E_RNA) where: Base-Base interactions energy: -54.145 where: short stacking energy: -43.653 Base-Backbone interact. energy: -0.185 local terms energy: -68.395008 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -378.089724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.089724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.089724 (E_RNA) where: Base-Base interactions energy: -258.431 where: short stacking energy: -119.142 Base-Backbone interact. energy: -1.055 local terms energy: -118.603322 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -362.002483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.002483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.002483 (E_RNA) where: Base-Base interactions energy: -248.015 where: short stacking energy: -119.161 Base-Backbone interact. energy: -0.846 local terms energy: -113.141378 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -33.492 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: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -358.226692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.226692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.226692 (E_RNA) where: Base-Base interactions energy: -247.848 where: short stacking energy: -114.783 Base-Backbone interact. energy: -0.013 local terms energy: -110.366028 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -341.135111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.135111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.135111 (E_RNA) where: Base-Base interactions energy: -231.243 where: short stacking energy: -102.051 Base-Backbone interact. energy: -1.242 local terms energy: -108.650127 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -28.166 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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -287.147857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.147857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.147857 (E_RNA) where: Base-Base interactions energy: -182.705 where: short stacking energy: -88.294 Base-Backbone interact. energy: -0.859 local terms energy: -103.583765 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -25.869 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -257.122462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.122462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.122462 (E_RNA) where: Base-Base interactions energy: -169.114 where: short stacking energy: -72.760 Base-Backbone interact. energy: -0.589 local terms energy: -87.419048 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -12.654 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: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -224.207795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.207795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.207795 (E_RNA) where: Base-Base interactions energy: -147.521 where: short stacking energy: -63.445 Base-Backbone interact. energy: -0.212 local terms energy: -76.474881 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -250.872441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.872441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.872441 (E_RNA) where: Base-Base interactions energy: -166.520 where: short stacking energy: -75.596 Base-Backbone interact. energy: -0.869 local terms energy: -83.483461 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -122.157836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.157836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.157836 (E_RNA) where: Base-Base interactions energy: -46.797 where: short stacking energy: -44.349 Base-Backbone interact. energy: -0.277 local terms energy: -75.084178 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -104.468296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.468296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.468296 (E_RNA) where: Base-Base interactions energy: -54.174 where: short stacking energy: -37.269 Base-Backbone interact. energy: -0.409 local terms energy: -49.885766 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: 5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -368.251328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.251328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.251328 (E_RNA) where: Base-Base interactions energy: -247.392 where: short stacking energy: -111.963 Base-Backbone interact. energy: -3.055 local terms energy: -117.803552 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -378.183522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.183522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.183522 (E_RNA) where: Base-Base interactions energy: -254.851 where: short stacking energy: -115.560 Base-Backbone interact. energy: 2.073 local terms energy: -125.405404 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -351.427459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.427459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.427459 (E_RNA) where: Base-Base interactions energy: -240.689 where: short stacking energy: -109.691 Base-Backbone interact. energy: -0.012 local terms energy: -110.726024 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -355.763721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.763721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.763721 (E_RNA) where: Base-Base interactions energy: -239.701 where: short stacking energy: -113.532 Base-Backbone interact. energy: -1.127 local terms energy: -114.936292 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -33.259 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -308.080031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.080031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.080031 (E_RNA) where: Base-Base interactions energy: -197.449 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.123 local terms energy: -110.507703 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -32.046 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: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -265.975157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.975157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.975157 (E_RNA) where: Base-Base interactions energy: -162.724 where: short stacking energy: -74.150 Base-Backbone interact. energy: -0.649 local terms energy: -102.601831 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -220.962250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.962250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.962250 (E_RNA) where: Base-Base interactions energy: -131.845 where: short stacking energy: -64.611 Base-Backbone interact. energy: -0.162 local terms energy: -88.955482 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -226.814314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.814314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.814314 (E_RNA) where: Base-Base interactions energy: -138.135 where: short stacking energy: -56.643 Base-Backbone interact. energy: -0.460 local terms energy: -88.218699 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -130.790132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.790132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.790132 (E_RNA) where: Base-Base interactions energy: -62.873 where: short stacking energy: -39.569 Base-Backbone interact. energy: 1.175 local terms energy: -69.091417 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: 6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -114.792832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.792832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.792832 (E_RNA) where: Base-Base interactions energy: -49.115 where: short stacking energy: -38.160 Base-Backbone interact. energy: 0.165 local terms energy: -65.843042 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -361.724941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.724941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.724941 (E_RNA) where: Base-Base interactions energy: -237.342 where: short stacking energy: -107.712 Base-Backbone interact. energy: -0.123 local terms energy: -124.259952 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -359.857929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.857929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.857929 (E_RNA) where: Base-Base interactions energy: -240.714 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.274 local terms energy: -118.869798 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -368.550083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.550083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.550083 (E_RNA) where: Base-Base interactions energy: -247.725 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.426 local terms energy: -120.398452 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -330.524949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.524949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.524949 (E_RNA) where: Base-Base interactions energy: -227.048 where: short stacking energy: -94.563 Base-Backbone interact. energy: 0.741 local terms energy: -104.218015 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -300.765384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.765384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.765384 (E_RNA) where: Base-Base interactions energy: -189.142 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.619 local terms energy: -111.003571 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -268.452014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.452014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.452014 (E_RNA) where: Base-Base interactions energy: -168.200 where: short stacking energy: -82.414 Base-Backbone interact. energy: -0.768 local terms energy: -99.484017 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -22.100 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -211.494280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.494280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.494280 (E_RNA) where: Base-Base interactions energy: -122.175 where: short stacking energy: -62.437 Base-Backbone interact. energy: -0.489 local terms energy: -88.830556 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -203.645744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.645744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.645744 (E_RNA) where: Base-Base interactions energy: -131.965 where: short stacking energy: -56.438 Base-Backbone interact. energy: 0.600 local terms energy: -72.280400 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -10.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -117.141064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.141064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.141064 (E_RNA) where: Base-Base interactions energy: -44.663 where: short stacking energy: -36.013 Base-Backbone interact. energy: -0.285 local terms energy: -72.193428 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -110.996100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.996100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.996100 (E_RNA) where: Base-Base interactions energy: -40.245 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.532 local terms energy: -70.219027 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -2.647 tors. eta vs tors. theta energy: 2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -361.758527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.758527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.758527 (E_RNA) where: Base-Base interactions energy: -242.582 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.784 local terms energy: -118.392457 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -358.137001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.137001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.137001 (E_RNA) where: Base-Base interactions energy: -244.887 where: short stacking energy: -117.305 Base-Backbone interact. energy: -0.687 local terms energy: -112.562588 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -31.365 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -349.290212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.290212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.290212 (E_RNA) where: Base-Base interactions energy: -242.883 where: short stacking energy: -100.083 Base-Backbone interact. energy: 0.970 local terms energy: -107.377431 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -25.224 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: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -353.721122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.721122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.721122 (E_RNA) where: Base-Base interactions energy: -237.798 where: short stacking energy: -110.397 Base-Backbone interact. energy: 0.184 local terms energy: -116.107038 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -296.862917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.862917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.862917 (E_RNA) where: Base-Base interactions energy: -189.547 where: short stacking energy: -82.689 Base-Backbone interact. energy: -0.186 local terms energy: -107.129468 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -296.910996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.910996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.910996 (E_RNA) where: Base-Base interactions energy: -193.080 where: short stacking energy: -99.004 Base-Backbone interact. energy: -0.024 local terms energy: -103.807098 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -26.411 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: 68 Temperature: 1.200000 Total energy: -218.755957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.755957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.755957 (E_RNA) where: Base-Base interactions energy: -129.443 where: short stacking energy: -61.054 Base-Backbone interact. energy: -0.028 local terms energy: -89.284637 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -230.316613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.316613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.316613 (E_RNA) where: Base-Base interactions energy: -151.243 where: short stacking energy: -65.977 Base-Backbone interact. energy: -0.226 local terms energy: -78.847716 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -156.469444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.469444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.469444 (E_RNA) where: Base-Base interactions energy: -92.810 where: short stacking energy: -41.901 Base-Backbone interact. energy: -0.387 local terms energy: -63.272627 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -119.128646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.128646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.128646 (E_RNA) where: Base-Base interactions energy: -41.207 where: short stacking energy: -37.614 Base-Backbone interact. energy: -0.657 local terms energy: -77.264714 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -5.423 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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -365.019493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.019493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.019493 (E_RNA) where: Base-Base interactions energy: -242.798 where: short stacking energy: -114.317 Base-Backbone interact. energy: -0.833 local terms energy: -121.387626 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -360.389901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.389901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.389901 (E_RNA) where: Base-Base interactions energy: -254.417 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.427 local terms energy: -105.546048 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -33.425 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -348.691705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.691705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.691705 (E_RNA) where: Base-Base interactions energy: -235.930 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.019 local terms energy: -112.743165 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -341.077324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.077324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.077324 (E_RNA) where: Base-Base interactions energy: -231.146 where: short stacking energy: -104.422 Base-Backbone interact. energy: -0.138 local terms energy: -109.793084 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -271.363075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.363075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.363075 (E_RNA) where: Base-Base interactions energy: -177.911 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.314 local terms energy: -93.137633 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -278.769667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.769667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.769667 (E_RNA) where: Base-Base interactions energy: -183.253 where: short stacking energy: -79.031 Base-Backbone interact. energy: 0.148 local terms energy: -95.664805 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -17.645 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -205.639275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.639275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.639275 (E_RNA) where: Base-Base interactions energy: -128.888 where: short stacking energy: -59.579 Base-Backbone interact. energy: -0.651 local terms energy: -76.100842 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -277.687166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.687166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.687166 (E_RNA) where: Base-Base interactions energy: -189.232 where: short stacking energy: -91.062 Base-Backbone interact. energy: -0.237 local terms energy: -88.218333 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -15.225 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -177.678358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.678358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.678358 (E_RNA) where: Base-Base interactions energy: -92.488 where: short stacking energy: -54.105 Base-Backbone interact. energy: -0.261 local terms energy: -84.929152 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -170.029579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.029579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.029579 (E_RNA) where: Base-Base interactions energy: -90.614 where: short stacking energy: -50.803 Base-Backbone interact. energy: -0.175 local terms energy: -79.240022 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -361.412604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.412604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.412604 (E_RNA) where: Base-Base interactions energy: -240.766 where: short stacking energy: -116.100 Base-Backbone interact. energy: -0.380 local terms energy: -120.266777 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -367.934573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.934573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.934573 (E_RNA) where: Base-Base interactions energy: -250.052 where: short stacking energy: -116.266 Base-Backbone interact. energy: -1.291 local terms energy: -116.591518 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -356.228008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.228008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.228008 (E_RNA) where: Base-Base interactions energy: -251.976 where: short stacking energy: -108.219 Base-Backbone interact. energy: -0.136 local terms energy: -104.116174 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -29.561 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -341.204364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.204364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.204364 (E_RNA) where: Base-Base interactions energy: -223.941 where: short stacking energy: -101.386 Base-Backbone interact. energy: -0.634 local terms energy: -116.629372 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -27.367 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: 70 Temperature: 1.100000 Total energy: -313.546279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.546279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.546279 (E_RNA) where: Base-Base interactions energy: -202.574 where: short stacking energy: -102.092 Base-Backbone interact. energy: 0.147 local terms energy: -111.119010 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -287.014764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.014764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.014764 (E_RNA) where: Base-Base interactions energy: -193.695 where: short stacking energy: -92.206 Base-Backbone interact. energy: -0.132 local terms energy: -93.187607 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -277.750249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.750249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.750249 (E_RNA) where: Base-Base interactions energy: -191.915 where: short stacking energy: -75.673 Base-Backbone interact. energy: -0.072 local terms energy: -85.762838 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -205.555510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.555510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.555510 (E_RNA) where: Base-Base interactions energy: -126.641 where: short stacking energy: -73.168 Base-Backbone interact. energy: -0.237 local terms energy: -78.677429 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -198.294703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.294703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.294703 (E_RNA) where: Base-Base interactions energy: -124.601 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.469 local terms energy: -73.225167 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -177.653134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.653134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.653134 (E_RNA) where: Base-Base interactions energy: -103.699 where: short stacking energy: -54.831 Base-Backbone interact. energy: -0.243 local terms energy: -73.710730 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -15.248 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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -367.427093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.427093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.427093 (E_RNA) where: Base-Base interactions energy: -246.822 where: short stacking energy: -115.780 Base-Backbone interact. energy: 0.452 local terms energy: -121.056746 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -33.815 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -359.456723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.456723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.456723 (E_RNA) where: Base-Base interactions energy: -238.823 where: short stacking energy: -101.557 Base-Backbone interact. energy: -0.283 local terms energy: -120.350533 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -344.622855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.622855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.622855 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -101.588 Base-Backbone interact. energy: -0.120 local terms energy: -102.571474 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -328.214168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.214168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.214168 (E_RNA) where: Base-Base interactions energy: -224.475 where: short stacking energy: -100.641 Base-Backbone interact. energy: -0.240 local terms energy: -103.498453 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -25.480 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -286.551425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.551425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.551425 (E_RNA) where: Base-Base interactions energy: -172.656 where: short stacking energy: -88.829 Base-Backbone interact. energy: -0.032 local terms energy: -113.862703 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -266.472498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.472498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.472498 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -79.987 Base-Backbone interact. energy: 0.858 local terms energy: -92.208493 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -281.638278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.638278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.638278 (E_RNA) where: Base-Base interactions energy: -195.456 where: short stacking energy: -75.588 Base-Backbone interact. energy: -0.088 local terms energy: -86.094448 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -202.316897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.316897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.316897 (E_RNA) where: Base-Base interactions energy: -120.673 where: short stacking energy: -57.009 Base-Backbone interact. energy: -0.994 local terms energy: -80.649735 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -9.845 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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -222.221958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.221958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.221958 (E_RNA) where: Base-Base interactions energy: -144.922 where: short stacking energy: -61.901 Base-Backbone interact. energy: -0.297 local terms energy: -77.002877 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -11.265 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -192.747206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.747206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.747206 (E_RNA) where: Base-Base interactions energy: -112.799 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.130 local terms energy: -79.818031 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -375.196579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.196579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.196579 (E_RNA) where: Base-Base interactions energy: -251.752 where: short stacking energy: -123.962 Base-Backbone interact. energy: -0.401 local terms energy: -123.043886 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -359.505309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.505309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.505309 (E_RNA) where: Base-Base interactions energy: -241.020 where: short stacking energy: -113.496 Base-Backbone interact. energy: -0.759 local terms energy: -117.726426 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -16.039 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: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -342.165930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.165930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.165930 (E_RNA) where: Base-Base interactions energy: -238.676 where: short stacking energy: -110.629 Base-Backbone interact. energy: -1.101 local terms energy: -102.388659 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -336.500960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.500960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.500960 (E_RNA) where: Base-Base interactions energy: -226.983 where: short stacking energy: -109.295 Base-Backbone interact. energy: -0.319 local terms energy: -109.198788 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -291.046694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.046694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.046694 (E_RNA) where: Base-Base interactions energy: -180.984 where: short stacking energy: -87.538 Base-Backbone interact. energy: -1.361 local terms energy: -108.701203 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -272.146601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.146601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.146601 (E_RNA) where: Base-Base interactions energy: -169.496 where: short stacking energy: -77.486 Base-Backbone interact. energy: -1.068 local terms energy: -101.583418 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -298.646391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.646391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.646391 (E_RNA) where: Base-Base interactions energy: -200.717 where: short stacking energy: -73.688 Base-Backbone interact. energy: 0.332 local terms energy: -98.260859 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -196.886332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.886332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.886332 (E_RNA) where: Base-Base interactions energy: -129.398 where: short stacking energy: -51.464 Base-Backbone interact. energy: -0.008 local terms energy: -67.480917 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -218.920795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.920795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.920795 (E_RNA) where: Base-Base interactions energy: -148.076 where: short stacking energy: -67.511 Base-Backbone interact. energy: -0.083 local terms energy: -70.762588 where: bonds (distance) C4'-P energy: -6.361 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -190.048048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.048048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.048048 (E_RNA) where: Base-Base interactions energy: -106.518 where: short stacking energy: -55.900 Base-Backbone interact. energy: 0.369 local terms energy: -83.898773 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -384.679146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.679146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.679146 (E_RNA) where: Base-Base interactions energy: -255.525 where: short stacking energy: -118.766 Base-Backbone interact. energy: -1.958 local terms energy: -127.196010 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -360.099881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.099881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.099881 (E_RNA) where: Base-Base interactions energy: -236.838 where: short stacking energy: -117.177 Base-Backbone interact. energy: -0.094 local terms energy: -123.167604 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -344.177069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.177069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.177069 (E_RNA) where: Base-Base interactions energy: -232.815 where: short stacking energy: -106.954 Base-Backbone interact. energy: -0.688 local terms energy: -110.674265 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -297.822248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.822248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.822248 (E_RNA) where: Base-Base interactions energy: -187.394 where: short stacking energy: -89.006 Base-Backbone interact. energy: 0.194 local terms energy: -110.622723 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -16.973 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: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -324.630609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.630609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.630609 (E_RNA) where: Base-Base interactions energy: -220.179 where: short stacking energy: -94.174 Base-Backbone interact. energy: 0.063 local terms energy: -104.514286 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -319.192218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.192218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.192218 (E_RNA) where: Base-Base interactions energy: -215.558 where: short stacking energy: -83.617 Base-Backbone interact. energy: -0.843 local terms energy: -102.791843 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -290.443811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.443811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.443811 (E_RNA) where: Base-Base interactions energy: -196.321 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.084 local terms energy: -94.038845 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -24.365 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: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -177.041386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.041386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.041386 (E_RNA) where: Base-Base interactions energy: -100.152 where: short stacking energy: -45.796 Base-Backbone interact. energy: -0.193 local terms energy: -76.696019 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -194.250903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.250903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.250903 (E_RNA) where: Base-Base interactions energy: -113.281 where: short stacking energy: -57.141 Base-Backbone interact. energy: -0.394 local terms energy: -80.575938 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -180.585505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.585505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.585505 (E_RNA) where: Base-Base interactions energy: -102.269 where: short stacking energy: -59.722 Base-Backbone interact. energy: -0.003 local terms energy: -78.313605 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -372.147207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.147207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.147207 (E_RNA) where: Base-Base interactions energy: -248.301 where: short stacking energy: -113.810 Base-Backbone interact. energy: 0.588 local terms energy: -124.434207 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -368.666766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.666766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.666766 (E_RNA) where: Base-Base interactions energy: -253.730 where: short stacking energy: -111.536 Base-Backbone interact. energy: -2.142 local terms energy: -112.795097 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -345.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.963758 (E_RNA) where: Base-Base interactions energy: -240.909 where: short stacking energy: -106.094 Base-Backbone interact. energy: -0.001 local terms energy: -105.052820 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -304.538074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.538074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.538074 (E_RNA) where: Base-Base interactions energy: -189.194 where: short stacking energy: -94.142 Base-Backbone interact. energy: -0.121 local terms energy: -115.223483 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -320.183676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.183676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.183676 (E_RNA) where: Base-Base interactions energy: -220.619 where: short stacking energy: -92.583 Base-Backbone interact. energy: -0.100 local terms energy: -99.465049 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -318.518937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.518937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.518937 (E_RNA) where: Base-Base interactions energy: -206.934 where: short stacking energy: -92.339 Base-Backbone interact. energy: -0.534 local terms energy: -111.051033 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -277.792717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.792717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.792717 (E_RNA) where: Base-Base interactions energy: -182.075 where: short stacking energy: -85.661 Base-Backbone interact. energy: -1.800 local terms energy: -93.918235 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -200.471947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.471947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.471947 (E_RNA) where: Base-Base interactions energy: -110.907 where: short stacking energy: -63.565 Base-Backbone interact. energy: -0.371 local terms energy: -89.193749 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -203.057077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.057077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.057077 (E_RNA) where: Base-Base interactions energy: -124.472 where: short stacking energy: -57.147 Base-Backbone interact. energy: -0.545 local terms energy: -78.040456 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -162.258947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.258947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.258947 (E_RNA) where: Base-Base interactions energy: -95.144 where: short stacking energy: -37.929 Base-Backbone interact. energy: -1.112 local terms energy: -66.003538 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -369.022603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.022603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.022603 (E_RNA) where: Base-Base interactions energy: -240.098 where: short stacking energy: -110.651 Base-Backbone interact. energy: -0.070 local terms energy: -128.854833 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -36.535 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -376.090994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.090994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.090994 (E_RNA) where: Base-Base interactions energy: -252.961 where: short stacking energy: -116.606 Base-Backbone interact. energy: -1.253 local terms energy: -121.876752 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -34.478 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -350.620322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.620322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.620322 (E_RNA) where: Base-Base interactions energy: -242.596 where: short stacking energy: -104.599 Base-Backbone interact. energy: -2.932 local terms energy: -105.092028 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -320.701893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.701893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.701893 (E_RNA) where: Base-Base interactions energy: -225.003 where: short stacking energy: -83.443 Base-Backbone interact. energy: -0.190 local terms energy: -95.508080 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -19.606 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: 75 Temperature: 1.100000 Total energy: -290.517624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.517624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.517624 (E_RNA) where: Base-Base interactions energy: -186.403 where: short stacking energy: -96.182 Base-Backbone interact. energy: -0.297 local terms energy: -103.817721 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -315.795496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.795496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.795496 (E_RNA) where: Base-Base interactions energy: -223.285 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.311 local terms energy: -92.199977 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -272.564865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.564865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.564865 (E_RNA) where: Base-Base interactions energy: -177.221 where: short stacking energy: -75.171 Base-Backbone interact. energy: 0.792 local terms energy: -96.135876 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -176.331086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.331086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.331086 (E_RNA) where: Base-Base interactions energy: -102.853 where: short stacking energy: -51.460 Base-Backbone interact. energy: -0.665 local terms energy: -72.813221 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -111.437578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.437578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.437578 (E_RNA) where: Base-Base interactions energy: -42.833 where: short stacking energy: -38.041 Base-Backbone interact. energy: -0.186 local terms energy: -68.418386 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -189.827451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.827451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.827451 (E_RNA) where: Base-Base interactions energy: -111.465 where: short stacking energy: -48.548 Base-Backbone interact. energy: -0.271 local terms energy: -78.090997 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -372.239876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.239876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.239876 (E_RNA) where: Base-Base interactions energy: -251.501 where: short stacking energy: -114.943 Base-Backbone interact. energy: -0.244 local terms energy: -120.494473 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -360.498425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.498425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.498425 (E_RNA) where: Base-Base interactions energy: -240.974 where: short stacking energy: -110.878 Base-Backbone interact. energy: -0.315 local terms energy: -119.209370 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -32.346 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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -340.613506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.613506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.613506 (E_RNA) where: Base-Base interactions energy: -232.204 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.036 local terms energy: -108.373902 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -30.153 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -318.469191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.469191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.469191 (E_RNA) where: Base-Base interactions energy: -215.554 where: short stacking energy: -89.481 Base-Backbone interact. energy: -0.345 local terms energy: -102.570771 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -325.566512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.566512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.566512 (E_RNA) where: Base-Base interactions energy: -224.014 where: short stacking energy: -101.958 Base-Backbone interact. energy: 1.900 local terms energy: -103.452308 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -288.021103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.021103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.021103 (E_RNA) where: Base-Base interactions energy: -186.234 where: short stacking energy: -100.143 Base-Backbone interact. energy: -0.273 local terms energy: -101.514010 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -271.516271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.516271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.516271 (E_RNA) where: Base-Base interactions energy: -171.381 where: short stacking energy: -73.935 Base-Backbone interact. energy: 2.528 local terms energy: -102.663312 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -214.509729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.509729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.509729 (E_RNA) where: Base-Base interactions energy: -134.685 where: short stacking energy: -71.206 Base-Backbone interact. energy: -0.664 local terms energy: -79.159995 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -176.477658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.477658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.477658 (E_RNA) where: Base-Base interactions energy: -98.913 where: short stacking energy: -50.671 Base-Backbone interact. energy: -0.416 local terms energy: -77.148399 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -106.850345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.850345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.850345 (E_RNA) where: Base-Base interactions energy: -34.651 where: short stacking energy: -33.332 Base-Backbone interact. energy: -0.403 local terms energy: -71.796255 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: 2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -372.949602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.949602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.949602 (E_RNA) where: Base-Base interactions energy: -247.076 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.621 local terms energy: -125.253214 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -351.291996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.291996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.291996 (E_RNA) where: Base-Base interactions energy: -237.977 where: short stacking energy: -101.923 Base-Backbone interact. energy: -0.656 local terms energy: -112.659013 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -354.751076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.751076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.751076 (E_RNA) where: Base-Base interactions energy: -244.252 where: short stacking energy: -113.170 Base-Backbone interact. energy: -0.096 local terms energy: -110.403341 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -337.517590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.517590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.517590 (E_RNA) where: Base-Base interactions energy: -225.926 where: short stacking energy: -104.921 Base-Backbone interact. energy: 0.756 local terms energy: -112.347830 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -306.310810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.310810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.310810 (E_RNA) where: Base-Base interactions energy: -214.861 where: short stacking energy: -87.716 Base-Backbone interact. energy: -0.182 local terms energy: -91.267440 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -272.590857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.590857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.590857 (E_RNA) where: Base-Base interactions energy: -177.066 where: short stacking energy: -86.767 Base-Backbone interact. energy: -0.151 local terms energy: -95.374227 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -17.489 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -281.200036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.200036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.200036 (E_RNA) where: Base-Base interactions energy: -182.132 where: short stacking energy: -89.327 Base-Backbone interact. energy: 0.793 local terms energy: -99.861055 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -22.996 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -210.907362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.907362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.907362 (E_RNA) where: Base-Base interactions energy: -127.347 where: short stacking energy: -61.229 Base-Backbone interact. energy: 0.191 local terms energy: -83.751230 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -3.400 tors. eta vs tors. theta energy: -16.579 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -197.903580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.903580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.903580 (E_RNA) where: Base-Base interactions energy: -121.542 where: short stacking energy: -61.957 Base-Backbone interact. energy: -0.323 local terms energy: -76.037933 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -118.233547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.233547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.233547 (E_RNA) where: Base-Base interactions energy: -54.814 where: short stacking energy: -39.574 Base-Backbone interact. energy: -0.090 local terms energy: -63.328848 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -347.855170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.855170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.855170 (E_RNA) where: Base-Base interactions energy: -242.534 where: short stacking energy: -107.447 Base-Backbone interact. energy: -0.323 local terms energy: -104.997473 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -379.590674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.590674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.590674 (E_RNA) where: Base-Base interactions energy: -251.878 where: short stacking energy: -118.481 Base-Backbone interact. energy: -0.161 local terms energy: -127.552375 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -34.697 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: 78 Temperature: 1.000000 Total energy: -344.653958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.653958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.653958 (E_RNA) where: Base-Base interactions energy: -234.463 where: short stacking energy: -96.954 Base-Backbone interact. energy: -0.156 local terms energy: -110.035547 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -29.736 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: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -337.500596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.500596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.500596 (E_RNA) where: Base-Base interactions energy: -226.068 where: short stacking energy: -101.120 Base-Backbone interact. energy: 0.863 local terms energy: -112.295614 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -25.952 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -302.082572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.082572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.082572 (E_RNA) where: Base-Base interactions energy: -205.746 where: short stacking energy: -77.661 Base-Backbone interact. energy: -0.897 local terms energy: -95.438658 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -14.508 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: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -272.216675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.216675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.216675 (E_RNA) where: Base-Base interactions energy: -182.703 where: short stacking energy: -82.222 Base-Backbone interact. energy: 1.252 local terms energy: -90.766288 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -223.420707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.420707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.420707 (E_RNA) where: Base-Base interactions energy: -136.910 where: short stacking energy: -57.180 Base-Backbone interact. energy: -0.573 local terms energy: -85.937698 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -17.909 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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -270.351190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.351190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.351190 (E_RNA) where: Base-Base interactions energy: -167.147 where: short stacking energy: -80.725 Base-Backbone interact. energy: -0.088 local terms energy: -103.115631 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -140.909783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.909783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.909783 (E_RNA) where: Base-Base interactions energy: -63.383 where: short stacking energy: -62.762 Base-Backbone interact. energy: -0.169 local terms energy: -77.357873 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -13.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -169.761294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.761294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.761294 (E_RNA) where: Base-Base interactions energy: -113.041 where: short stacking energy: -51.900 Base-Backbone interact. energy: -0.258 local terms energy: -56.462253 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: 2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -350.114765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.114765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.114765 (E_RNA) where: Base-Base interactions energy: -241.312 where: short stacking energy: -112.484 Base-Backbone interact. energy: -1.294 local terms energy: -107.508659 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -30.507 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: 79 Temperature: 0.950000 Total energy: -363.402704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.402704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.402704 (E_RNA) where: Base-Base interactions energy: -248.456 where: short stacking energy: -115.775 Base-Backbone interact. energy: 0.612 local terms energy: -115.558863 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -338.162996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.162996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.162996 (E_RNA) where: Base-Base interactions energy: -231.593 where: short stacking energy: -99.339 Base-Backbone interact. energy: -0.134 local terms energy: -106.436201 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -308.362677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.362677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.362677 (E_RNA) where: Base-Base interactions energy: -213.618 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.372 local terms energy: -94.372662 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -326.617973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.617973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.617973 (E_RNA) where: Base-Base interactions energy: -217.644 where: short stacking energy: -98.943 Base-Backbone interact. energy: -2.220 local terms energy: -106.754011 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -298.092409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.092409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.092409 (E_RNA) where: Base-Base interactions energy: -204.514 where: short stacking energy: -99.467 Base-Backbone interact. energy: -0.342 local terms energy: -93.236418 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -26.078 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: 79 Temperature: 1.200000 Total energy: -217.087224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.087224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.087224 (E_RNA) where: Base-Base interactions energy: -127.576 where: short stacking energy: -61.488 Base-Backbone interact. energy: -0.328 local terms energy: -89.183153 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -239.329010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.329010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.329010 (E_RNA) where: Base-Base interactions energy: -154.735 where: short stacking energy: -62.525 Base-Backbone interact. energy: -0.238 local terms energy: -84.356045 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -125.989087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.989087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.989087 (E_RNA) where: Base-Base interactions energy: -54.577 where: short stacking energy: -28.430 Base-Backbone interact. energy: -0.545 local terms energy: -70.867452 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: 3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -185.819530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.819530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.819530 (E_RNA) where: Base-Base interactions energy: -123.175 where: short stacking energy: -59.699 Base-Backbone interact. energy: -0.360 local terms energy: -62.284067 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -381.673010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.673010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.673010 (E_RNA) where: Base-Base interactions energy: -261.030 where: short stacking energy: -113.742 Base-Backbone interact. energy: -1.194 local terms energy: -119.448383 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -350.320384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.320384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.320384 (E_RNA) where: Base-Base interactions energy: -228.943 where: short stacking energy: -107.754 Base-Backbone interact. energy: -0.711 local terms energy: -120.666010 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -34.315 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: 80 Temperature: 1.000000 Total energy: -352.292066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.292066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.292066 (E_RNA) where: Base-Base interactions energy: -229.949 where: short stacking energy: -109.184 Base-Backbone interact. energy: -0.119 local terms energy: -122.224556 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -329.554305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.554305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.554305 (E_RNA) where: Base-Base interactions energy: -232.373 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.121 local terms energy: -97.061208 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -323.809616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.809616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.809616 (E_RNA) where: Base-Base interactions energy: -215.301 where: short stacking energy: -101.064 Base-Backbone interact. energy: 0.761 local terms energy: -109.269394 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -24.534 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -301.076632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.076632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.076632 (E_RNA) where: Base-Base interactions energy: -198.630 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.276 local terms energy: -102.170560 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -255.924496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.924496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.924496 (E_RNA) where: Base-Base interactions energy: -158.169 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.661 local terms energy: -97.094810 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -203.135677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.135677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.135677 (E_RNA) where: Base-Base interactions energy: -112.675 where: short stacking energy: -67.378 Base-Backbone interact. energy: -0.333 local terms energy: -90.127737 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -173.823096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.823096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.823096 (E_RNA) where: Base-Base interactions energy: -100.465 where: short stacking energy: -41.378 Base-Backbone interact. energy: 0.387 local terms energy: -73.744484 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -0.840 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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -111.572855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.572855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.572855 (E_RNA) where: Base-Base interactions energy: -45.417 where: short stacking energy: -45.417 Base-Backbone interact. energy: 0.410 local terms energy: -66.565846 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -376.322864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.322864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.322864 (E_RNA) where: Base-Base interactions energy: -252.506 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.009 local terms energy: -123.808105 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -15.687 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: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -355.102165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.102165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.102165 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -114.012 Base-Backbone interact. energy: -0.159 local terms energy: -112.079535 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -344.366304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.366304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.366304 (E_RNA) where: Base-Base interactions energy: -231.232 where: short stacking energy: -105.299 Base-Backbone interact. energy: -0.109 local terms energy: -113.024679 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -15.035 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: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -319.190031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.190031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.190031 (E_RNA) where: Base-Base interactions energy: -214.708 where: short stacking energy: -82.878 Base-Backbone interact. energy: -0.182 local terms energy: -104.300675 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -328.075402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.075402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.075402 (E_RNA) where: Base-Base interactions energy: -227.104 where: short stacking energy: -100.172 Base-Backbone interact. energy: 0.335 local terms energy: -101.307163 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -276.336103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.336103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.336103 (E_RNA) where: Base-Base interactions energy: -189.745 where: short stacking energy: -82.023 Base-Backbone interact. energy: -0.087 local terms energy: -86.504821 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -264.754492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.754492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.754492 (E_RNA) where: Base-Base interactions energy: -174.762 where: short stacking energy: -80.775 Base-Backbone interact. energy: 0.346 local terms energy: -90.338429 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -17.602 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: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -166.422736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.422736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.422736 (E_RNA) where: Base-Base interactions energy: -94.738 where: short stacking energy: -36.106 Base-Backbone interact. energy: -0.374 local terms energy: -71.310770 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: 2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -180.039513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.039513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.039513 (E_RNA) where: Base-Base interactions energy: -101.299 where: short stacking energy: -50.003 Base-Backbone interact. energy: -0.398 local terms energy: -78.342633 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -9.365 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: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -114.115966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.115966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.115966 (E_RNA) where: Base-Base interactions energy: -40.738 where: short stacking energy: -37.976 Base-Backbone interact. energy: 1.204 local terms energy: -74.581447 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -378.023972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.023972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.023972 (E_RNA) where: Base-Base interactions energy: -264.842 where: short stacking energy: -116.839 Base-Backbone interact. energy: -0.154 local terms energy: -113.027412 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -30.960 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: 82 Temperature: 0.950000 Total energy: -361.892142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.892142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.892142 (E_RNA) where: Base-Base interactions energy: -247.558 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.136 local terms energy: -114.198176 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -337.562263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.562263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.562263 (E_RNA) where: Base-Base interactions energy: -223.634 where: short stacking energy: -94.205 Base-Backbone interact. energy: -0.562 local terms energy: -113.365960 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -328.133295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.133295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.133295 (E_RNA) where: Base-Base interactions energy: -225.831 where: short stacking energy: -99.511 Base-Backbone interact. energy: -0.247 local terms energy: -102.054821 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -16.877 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: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -334.769154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.769154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.769154 (E_RNA) where: Base-Base interactions energy: -228.611 where: short stacking energy: -102.897 Base-Backbone interact. energy: 0.244 local terms energy: -106.402107 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -287.518692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.518692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.518692 (E_RNA) where: Base-Base interactions energy: -196.447 where: short stacking energy: -88.489 Base-Backbone interact. energy: 0.499 local terms energy: -91.571592 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -275.787253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.787253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.787253 (E_RNA) where: Base-Base interactions energy: -189.554 where: short stacking energy: -91.890 Base-Backbone interact. energy: -0.028 local terms energy: -86.205328 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -27.249 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: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -172.379356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.379356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.379356 (E_RNA) where: Base-Base interactions energy: -97.257 where: short stacking energy: -52.920 Base-Backbone interact. energy: 0.737 local terms energy: -75.859377 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -198.729107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.729107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.729107 (E_RNA) where: Base-Base interactions energy: -114.453 where: short stacking energy: -61.158 Base-Backbone interact. energy: 0.127 local terms energy: -84.403171 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -108.294279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.294279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.294279 (E_RNA) where: Base-Base interactions energy: -42.218 where: short stacking energy: -14.135 Base-Backbone interact. energy: 0.309 local terms energy: -66.384865 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: 3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -375.172875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.172875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.172875 (E_RNA) where: Base-Base interactions energy: -251.586 where: short stacking energy: -97.942 Base-Backbone interact. energy: -0.156 local terms energy: -123.430614 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -31.602 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -345.799071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.799071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.799071 (E_RNA) where: Base-Base interactions energy: -239.577 where: short stacking energy: -98.667 Base-Backbone interact. energy: -0.235 local terms energy: -105.987167 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -345.471616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.471616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.471616 (E_RNA) where: Base-Base interactions energy: -231.237 where: short stacking energy: -106.296 Base-Backbone interact. energy: -0.211 local terms energy: -114.023706 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -322.819464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.819464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.819464 (E_RNA) where: Base-Base interactions energy: -215.392 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.005 local terms energy: -107.422657 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -324.662239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.662239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.662239 (E_RNA) where: Base-Base interactions energy: -210.821 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.804 local terms energy: -113.037517 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -27.421 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: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -283.936055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.936055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.936055 (E_RNA) where: Base-Base interactions energy: -179.116 where: short stacking energy: -82.482 Base-Backbone interact. energy: -0.602 local terms energy: -104.218144 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -279.111445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.111445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.111445 (E_RNA) where: Base-Base interactions energy: -194.347 where: short stacking energy: -92.912 Base-Backbone interact. energy: -0.104 local terms energy: -84.660658 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -286.059303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.059303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.059303 (E_RNA) where: Base-Base interactions energy: -195.569 where: short stacking energy: -82.751 Base-Backbone interact. energy: -0.174 local terms energy: -90.315728 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -196.334099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.334099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.334099 (E_RNA) where: Base-Base interactions energy: -112.703 where: short stacking energy: -53.481 Base-Backbone interact. energy: -0.381 local terms energy: -83.249832 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -110.047051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.047051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.047051 (E_RNA) where: Base-Base interactions energy: -48.069 where: short stacking energy: -46.901 Base-Backbone interact. energy: -0.286 local terms energy: -61.692489 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -349.199197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.199197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.199197 (E_RNA) where: Base-Base interactions energy: -237.565 where: short stacking energy: -100.640 Base-Backbone interact. energy: -0.149 local terms energy: -111.485272 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -352.677422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.677422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.677422 (E_RNA) where: Base-Base interactions energy: -234.769 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.182 local terms energy: -117.726797 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -345.000350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.000350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.000350 (E_RNA) where: Base-Base interactions energy: -231.432 where: short stacking energy: -104.751 Base-Backbone interact. energy: -0.101 local terms energy: -113.467606 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -317.516420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.516420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.516420 (E_RNA) where: Base-Base interactions energy: -205.492 where: short stacking energy: -100.715 Base-Backbone interact. energy: -0.295 local terms energy: -111.729611 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -27.847 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: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -308.310332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.310332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.310332 (E_RNA) where: Base-Base interactions energy: -193.627 where: short stacking energy: -101.316 Base-Backbone interact. energy: -0.141 local terms energy: -114.542344 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -309.786615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.786615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.786615 (E_RNA) where: Base-Base interactions energy: -197.816 where: short stacking energy: -89.075 Base-Backbone interact. energy: -0.867 local terms energy: -111.104341 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -297.406938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.406938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.406938 (E_RNA) where: Base-Base interactions energy: -200.017 where: short stacking energy: -84.983 Base-Backbone interact. energy: -0.155 local terms energy: -97.234985 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -263.028183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.028183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.028183 (E_RNA) where: Base-Base interactions energy: -171.946 where: short stacking energy: -77.425 Base-Backbone interact. energy: 1.748 local terms energy: -92.830036 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -180.640097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.640097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.640097 (E_RNA) where: Base-Base interactions energy: -110.510 where: short stacking energy: -50.670 Base-Backbone interact. energy: -1.132 local terms energy: -68.998294 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -114.152127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.152127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.152127 (E_RNA) where: Base-Base interactions energy: -40.246 where: short stacking energy: -39.308 Base-Backbone interact. energy: -0.407 local terms energy: -73.498640 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -350.298079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.298079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.298079 (E_RNA) where: Base-Base interactions energy: -238.396 where: short stacking energy: -95.896 Base-Backbone interact. energy: -0.162 local terms energy: -111.739909 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -27.333 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -356.719169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.719169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.719169 (E_RNA) where: Base-Base interactions energy: -240.602 where: short stacking energy: -110.114 Base-Backbone interact. energy: 0.237 local terms energy: -116.353652 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -348.500879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.500879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.500879 (E_RNA) where: Base-Base interactions energy: -233.050 where: short stacking energy: -101.998 Base-Backbone interact. energy: -0.233 local terms energy: -115.217692 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -316.828837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.828837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.828837 (E_RNA) where: Base-Base interactions energy: -216.424 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.239 local terms energy: -100.166207 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -29.963 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -311.305344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.305344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.305344 (E_RNA) where: Base-Base interactions energy: -206.460 where: short stacking energy: -100.178 Base-Backbone interact. energy: -0.128 local terms energy: -104.717537 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -319.074693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.074693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.074693 (E_RNA) where: Base-Base interactions energy: -212.543 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.016 local terms energy: -106.515610 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -313.560005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.560005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.560005 (E_RNA) where: Base-Base interactions energy: -213.223 where: short stacking energy: -75.203 Base-Backbone interact. energy: -0.188 local terms energy: -100.148737 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -235.871118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.871118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.871118 (E_RNA) where: Base-Base interactions energy: -160.895 where: short stacking energy: -66.155 Base-Backbone interact. energy: -0.457 local terms energy: -74.518978 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -172.415348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.415348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.415348 (E_RNA) where: Base-Base interactions energy: -95.646 where: short stacking energy: -36.939 Base-Backbone interact. energy: -0.960 local terms energy: -75.809248 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -12.161 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: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -155.598998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.598998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.598998 (E_RNA) where: Base-Base interactions energy: -80.087 where: short stacking energy: -48.790 Base-Backbone interact. energy: 1.319 local terms energy: -76.831439 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -1.422 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -354.058753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.058753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.058753 (E_RNA) where: Base-Base interactions energy: -243.709 where: short stacking energy: -113.231 Base-Backbone interact. energy: -0.015 local terms energy: -110.334665 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -338.487386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.487386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.487386 (E_RNA) where: Base-Base interactions energy: -231.208 where: short stacking energy: -98.069 Base-Backbone interact. energy: -0.094 local terms energy: -107.185107 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -343.831109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.831109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.831109 (E_RNA) where: Base-Base interactions energy: -228.297 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.128 local terms energy: -115.406090 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -329.277534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.277534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.277534 (E_RNA) where: Base-Base interactions energy: -215.736 where: short stacking energy: -101.244 Base-Backbone interact. energy: -0.112 local terms energy: -113.429708 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -318.850537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.850537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.850537 (E_RNA) where: Base-Base interactions energy: -217.194 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.136 local terms energy: -101.520147 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -24.003 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -278.114134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.114134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.114134 (E_RNA) where: Base-Base interactions energy: -173.592 where: short stacking energy: -83.149 Base-Backbone interact. energy: -0.283 local terms energy: -104.238874 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -22.996 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -312.146053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.146053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.146053 (E_RNA) where: Base-Base interactions energy: -217.429 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.119 local terms energy: -94.597774 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -17.131 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: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -224.622871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.622871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.622871 (E_RNA) where: Base-Base interactions energy: -155.490 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.351 local terms energy: -68.782010 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -10.341 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: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -170.182671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.182671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.182671 (E_RNA) where: Base-Base interactions energy: -90.012 where: short stacking energy: -59.862 Base-Backbone interact. energy: -0.120 local terms energy: -80.049909 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -184.623841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.623841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.623841 (E_RNA) where: Base-Base interactions energy: -107.793 where: short stacking energy: -41.255 Base-Backbone interact. energy: 0.034 local terms energy: -76.865004 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -358.539056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.539056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.539056 (E_RNA) where: Base-Base interactions energy: -242.198 where: short stacking energy: -105.739 Base-Backbone interact. energy: -1.202 local terms energy: -115.139427 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -13.674 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -348.002055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.002055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.002055 (E_RNA) where: Base-Base interactions energy: -231.913 where: short stacking energy: -108.204 Base-Backbone interact. energy: -0.040 local terms energy: -116.049534 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -352.209381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.209381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.209381 (E_RNA) where: Base-Base interactions energy: -245.316 where: short stacking energy: -95.023 Base-Backbone interact. energy: -0.271 local terms energy: -106.622656 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -344.341138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.341138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.341138 (E_RNA) where: Base-Base interactions energy: -234.682 where: short stacking energy: -107.491 Base-Backbone interact. energy: -0.245 local terms energy: -109.413220 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -314.531093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.531093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.531093 (E_RNA) where: Base-Base interactions energy: -217.058 where: short stacking energy: -99.185 Base-Backbone interact. energy: -0.300 local terms energy: -97.173541 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -316.989986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.989986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.989986 (E_RNA) where: Base-Base interactions energy: -213.652 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.650 local terms energy: -102.688238 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -272.918366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.918366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.918366 (E_RNA) where: Base-Base interactions energy: -166.149 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.356 local terms energy: -106.413233 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -216.958778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.958778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.958778 (E_RNA) where: Base-Base interactions energy: -139.044 where: short stacking energy: -64.897 Base-Backbone interact. energy: -0.893 local terms energy: -77.021565 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -162.816571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.816571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.816571 (E_RNA) where: Base-Base interactions energy: -82.033 where: short stacking energy: -55.542 Base-Backbone interact. energy: -0.099 local terms energy: -80.684527 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -205.895573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.895573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.895573 (E_RNA) where: Base-Base interactions energy: -116.873 where: short stacking energy: -43.386 Base-Backbone interact. energy: -0.988 local terms energy: -88.034129 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -373.708869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.708869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.708869 (E_RNA) where: Base-Base interactions energy: -251.467 where: short stacking energy: -113.805 Base-Backbone interact. energy: 0.341 local terms energy: -122.583387 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -350.704014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.704014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.704014 (E_RNA) where: Base-Base interactions energy: -232.405 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.148 local terms energy: -118.150551 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -360.797624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.797624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.797624 (E_RNA) where: Base-Base interactions energy: -252.168 where: short stacking energy: -93.443 Base-Backbone interact. energy: -0.067 local terms energy: -108.563270 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -348.164231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.164231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.164231 (E_RNA) where: Base-Base interactions energy: -225.661 where: short stacking energy: -100.165 Base-Backbone interact. energy: -0.962 local terms energy: -121.541526 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -331.063045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.063045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.063045 (E_RNA) where: Base-Base interactions energy: -217.583 where: short stacking energy: -105.031 Base-Backbone interact. energy: -0.294 local terms energy: -113.185517 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -314.824241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.824241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.824241 (E_RNA) where: Base-Base interactions energy: -215.453 where: short stacking energy: -75.471 Base-Backbone interact. energy: 1.030 local terms energy: -100.402019 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -287.725159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.725159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.725159 (E_RNA) where: Base-Base interactions energy: -192.501 where: short stacking energy: -88.652 Base-Backbone interact. energy: -1.082 local terms energy: -94.142165 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -222.048963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.048963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.048963 (E_RNA) where: Base-Base interactions energy: -139.554 where: short stacking energy: -56.836 Base-Backbone interact. energy: -0.053 local terms energy: -82.442222 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -241.190069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.190069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.190069 (E_RNA) where: Base-Base interactions energy: -168.811 where: short stacking energy: -65.566 Base-Backbone interact. energy: -0.517 local terms energy: -71.861516 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -149.370035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.370035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.370035 (E_RNA) where: Base-Base interactions energy: -74.600 where: short stacking energy: -52.187 Base-Backbone interact. energy: 0.753 local terms energy: -75.523294 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -370.573240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.573240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.573240 (E_RNA) where: Base-Base interactions energy: -244.803 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.120 local terms energy: -125.650097 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -34.880 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -357.934392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.934392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.934392 (E_RNA) where: Base-Base interactions energy: -245.551 where: short stacking energy: -93.342 Base-Backbone interact. energy: -0.229 local terms energy: -112.154704 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -22.377 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -345.606555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.606555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.606555 (E_RNA) where: Base-Base interactions energy: -232.902 where: short stacking energy: -104.336 Base-Backbone interact. energy: -0.129 local terms energy: -112.575248 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -324.350513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.350513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.350513 (E_RNA) where: Base-Base interactions energy: -208.995 where: short stacking energy: -96.218 Base-Backbone interact. energy: 1.506 local terms energy: -116.861225 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -328.180297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.180297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.180297 (E_RNA) where: Base-Base interactions energy: -223.854 where: short stacking energy: -92.661 Base-Backbone interact. energy: -0.375 local terms energy: -103.950844 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -348.321464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.321464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.321464 (E_RNA) where: Base-Base interactions energy: -244.743 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.446 local terms energy: -103.132456 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -287.050715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.050715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.050715 (E_RNA) where: Base-Base interactions energy: -189.873 where: short stacking energy: -89.410 Base-Backbone interact. energy: -0.153 local terms energy: -97.024275 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -248.474548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.474548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.474548 (E_RNA) where: Base-Base interactions energy: -158.886 where: short stacking energy: -62.743 Base-Backbone interact. energy: -1.066 local terms energy: -88.522683 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -204.668688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.668688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.668688 (E_RNA) where: Base-Base interactions energy: -138.284 where: short stacking energy: -62.051 Base-Backbone interact. energy: -0.601 local terms energy: -65.783392 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -136.576996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.576996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.576996 (E_RNA) where: Base-Base interactions energy: -62.332 where: short stacking energy: -32.648 Base-Backbone interact. energy: -1.273 local terms energy: -72.971600 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -366.671837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.671837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.671837 (E_RNA) where: Base-Base interactions energy: -242.169 where: short stacking energy: -117.315 Base-Backbone interact. energy: -0.157 local terms energy: -124.345874 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -34.579 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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -349.949788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.949788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.949788 (E_RNA) where: Base-Base interactions energy: -242.381 where: short stacking energy: -101.248 Base-Backbone interact. energy: -0.074 local terms energy: -107.495088 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -342.382920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.382920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.382920 (E_RNA) where: Base-Base interactions energy: -228.932 where: short stacking energy: -103.768 Base-Backbone interact. energy: -0.102 local terms energy: -113.348240 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -30.480 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: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -315.479320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.479320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.479320 (E_RNA) where: Base-Base interactions energy: -207.057 where: short stacking energy: -98.069 Base-Backbone interact. energy: -1.308 local terms energy: -107.114624 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -15.397 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: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -335.893948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.893948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.893948 (E_RNA) where: Base-Base interactions energy: -239.161 where: short stacking energy: -93.830 Base-Backbone interact. energy: 1.454 local terms energy: -98.186602 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -19.774 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -288.815905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.815905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.815905 (E_RNA) where: Base-Base interactions energy: -200.005 where: short stacking energy: -90.922 Base-Backbone interact. energy: -1.287 local terms energy: -87.524608 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -233.360354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.360354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.360354 (E_RNA) where: Base-Base interactions energy: -149.871 where: short stacking energy: -68.657 Base-Backbone interact. energy: -1.252 local terms energy: -82.236771 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -12.611 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -278.931204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.931204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.931204 (E_RNA) where: Base-Base interactions energy: -187.411 where: short stacking energy: -77.505 Base-Backbone interact. energy: -1.084 local terms energy: -90.435537 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -17.675 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: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -231.380165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.380165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.380165 (E_RNA) where: Base-Base interactions energy: -150.713 where: short stacking energy: -63.410 Base-Backbone interact. energy: 1.470 local terms energy: -82.137315 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -101.659881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.659881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659881 (E_RNA) where: Base-Base interactions energy: -38.537 where: short stacking energy: -38.537 Base-Backbone interact. energy: -0.327 local terms energy: -62.795835 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -371.845562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.845562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.845562 (E_RNA) where: Base-Base interactions energy: -237.623 where: short stacking energy: -116.960 Base-Backbone interact. energy: -0.307 local terms energy: -133.915545 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -35.004 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -349.685303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.685303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.685303 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -107.973 Base-Backbone interact. energy: -0.140 local terms energy: -111.127376 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -26.441 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: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -335.289676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.289676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.289676 (E_RNA) where: Base-Base interactions energy: -246.335 where: short stacking energy: -91.619 Base-Backbone interact. energy: -0.091 local terms energy: -88.864269 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -340.543639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.543639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.543639 (E_RNA) where: Base-Base interactions energy: -243.432 where: short stacking energy: -97.601 Base-Backbone interact. energy: -0.256 local terms energy: -96.854903 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -304.958950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.958950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.958950 (E_RNA) where: Base-Base interactions energy: -215.013 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.483 local terms energy: -89.462689 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -274.565109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.565109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.565109 (E_RNA) where: Base-Base interactions energy: -175.669 where: short stacking energy: -77.853 Base-Backbone interact. energy: -0.221 local terms energy: -98.674764 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -239.501559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.501559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.501559 (E_RNA) where: Base-Base interactions energy: -142.399 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.484 local terms energy: -96.618530 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -225.228238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.228238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.228238 (E_RNA) where: Base-Base interactions energy: -147.058 where: short stacking energy: -67.187 Base-Backbone interact. energy: -0.455 local terms energy: -77.715765 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -267.340440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.340440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.340440 (E_RNA) where: Base-Base interactions energy: -174.759 where: short stacking energy: -79.078 Base-Backbone interact. energy: -1.300 local terms energy: -91.281340 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -120.536761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.536761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.536761 (E_RNA) where: Base-Base interactions energy: -54.357 where: short stacking energy: -34.625 Base-Backbone interact. energy: 2.331 local terms energy: -68.510642 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -357.553882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.553882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.553882 (E_RNA) where: Base-Base interactions energy: -235.033 where: short stacking energy: -107.207 Base-Backbone interact. energy: -0.649 local terms energy: -121.871963 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -365.925950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.925950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.925950 (E_RNA) where: Base-Base interactions energy: -243.057 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.746 local terms energy: -122.122860 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -353.569933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.569933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.569933 (E_RNA) where: Base-Base interactions energy: -251.366 where: short stacking energy: -98.534 Base-Backbone interact. energy: -0.244 local terms energy: -101.959438 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -338.148139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.148139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.148139 (E_RNA) where: Base-Base interactions energy: -235.185 where: short stacking energy: -85.912 Base-Backbone interact. energy: -1.831 local terms energy: -101.132313 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -306.813125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.813125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.813125 (E_RNA) where: Base-Base interactions energy: -198.545 where: short stacking energy: -89.525 Base-Backbone interact. energy: 1.568 local terms energy: -109.836973 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -272.071159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.071159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.071159 (E_RNA) where: Base-Base interactions energy: -183.467 where: short stacking energy: -71.458 Base-Backbone interact. energy: -1.439 local terms energy: -87.164751 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -10.442 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -254.801901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.801901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.801901 (E_RNA) where: Base-Base interactions energy: -168.593 where: short stacking energy: -75.300 Base-Backbone interact. energy: -0.499 local terms energy: -85.709068 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -197.368561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.368561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.368561 (E_RNA) where: Base-Base interactions energy: -127.091 where: short stacking energy: -60.922 Base-Backbone interact. energy: -0.184 local terms energy: -70.093673 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -252.085063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.085063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.085063 (E_RNA) where: Base-Base interactions energy: -160.606 where: short stacking energy: -70.186 Base-Backbone interact. energy: -0.869 local terms energy: -90.610811 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -152.991599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.991599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.991599 (E_RNA) where: Base-Base interactions energy: -90.568 where: short stacking energy: -45.750 Base-Backbone interact. energy: 0.216 local terms energy: -62.640206 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -358.678864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.678864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.678864 (E_RNA) where: Base-Base interactions energy: -235.742 where: short stacking energy: -105.668 Base-Backbone interact. energy: -0.324 local terms energy: -122.613401 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -29.692 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: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -375.313543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.313543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.313543 (E_RNA) where: Base-Base interactions energy: -259.719 where: short stacking energy: -106.101 Base-Backbone interact. energy: -1.434 local terms energy: -114.159931 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -355.303517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.303517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.303517 (E_RNA) where: Base-Base interactions energy: -237.675 where: short stacking energy: -104.984 Base-Backbone interact. energy: 1.000 local terms energy: -118.628519 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -341.961965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.961965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.961965 (E_RNA) where: Base-Base interactions energy: -242.691 where: short stacking energy: -93.403 Base-Backbone interact. energy: 0.726 local terms energy: -99.997392 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -309.008076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.008076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.008076 (E_RNA) where: Base-Base interactions energy: -207.676 where: short stacking energy: -84.052 Base-Backbone interact. energy: -0.303 local terms energy: -101.029047 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -272.646591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.646591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.646591 (E_RNA) where: Base-Base interactions energy: -185.738 where: short stacking energy: -84.951 Base-Backbone interact. energy: -0.236 local terms energy: -86.673033 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -237.504659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.504659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.504659 (E_RNA) where: Base-Base interactions energy: -142.996 where: short stacking energy: -75.823 Base-Backbone interact. energy: -0.476 local terms energy: -94.032290 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -269.432752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.432752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.432752 (E_RNA) where: Base-Base interactions energy: -181.268 where: short stacking energy: -71.972 Base-Backbone interact. energy: -0.188 local terms energy: -87.977099 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -14.160 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: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -176.356691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.356691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.356691 (E_RNA) where: Base-Base interactions energy: -112.491 where: short stacking energy: -49.592 Base-Backbone interact. energy: -0.010 local terms energy: -63.856414 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -167.563834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.563834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.563834 (E_RNA) where: Base-Base interactions energy: -90.950 where: short stacking energy: -44.722 Base-Backbone interact. energy: 0.220 local terms energy: -76.834506 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -373.968383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.968383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.968383 (E_RNA) where: Base-Base interactions energy: -261.998 where: short stacking energy: -109.447 Base-Backbone interact. energy: -0.186 local terms energy: -111.784390 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -27.344 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -345.588392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.588392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.588392 (E_RNA) where: Base-Base interactions energy: -230.804 where: short stacking energy: -100.024 Base-Backbone interact. energy: -1.852 local terms energy: -112.932561 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -355.252476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.252476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.252476 (E_RNA) where: Base-Base interactions energy: -232.864 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.236 local terms energy: -122.152167 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -334.537219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.537219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.537219 (E_RNA) where: Base-Base interactions energy: -232.261 where: short stacking energy: -89.279 Base-Backbone interact. energy: -0.203 local terms energy: -102.073122 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -25.170 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -291.221549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.221549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.221549 (E_RNA) where: Base-Base interactions energy: -188.948 where: short stacking energy: -78.000 Base-Backbone interact. energy: -0.021 local terms energy: -102.252756 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -291.958251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.958251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.958251 (E_RNA) where: Base-Base interactions energy: -203.178 where: short stacking energy: -87.378 Base-Backbone interact. energy: -0.154 local terms energy: -88.626659 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -280.504832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.504832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.504832 (E_RNA) where: Base-Base interactions energy: -200.068 where: short stacking energy: -91.404 Base-Backbone interact. energy: 0.449 local terms energy: -80.885556 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -230.959006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.959006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.959006 (E_RNA) where: Base-Base interactions energy: -136.576 where: short stacking energy: -73.156 Base-Backbone interact. energy: -0.318 local terms energy: -94.065049 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -184.458630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.458630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.458630 (E_RNA) where: Base-Base interactions energy: -109.924 where: short stacking energy: -57.837 Base-Backbone interact. energy: -0.410 local terms energy: -74.125156 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -126.741909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.741909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.741909 (E_RNA) where: Base-Base interactions energy: -41.539 where: short stacking energy: -41.539 Base-Backbone interact. energy: 0.281 local terms energy: -85.484372 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -4.512 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: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -372.637399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.637399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.637399 (E_RNA) where: Base-Base interactions energy: -250.560 where: short stacking energy: -103.065 Base-Backbone interact. energy: -0.197 local terms energy: -121.880171 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -27.815 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -346.771814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.771814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.771814 (E_RNA) where: Base-Base interactions energy: -232.882 where: short stacking energy: -101.177 Base-Backbone interact. energy: -0.566 local terms energy: -113.323958 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -351.894316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.894316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.894316 (E_RNA) where: Base-Base interactions energy: -242.981 where: short stacking energy: -116.125 Base-Backbone interact. energy: -2.149 local terms energy: -106.763743 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -30.684 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -342.457616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.457616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.457616 (E_RNA) where: Base-Base interactions energy: -234.379 where: short stacking energy: -97.639 Base-Backbone interact. energy: -0.514 local terms energy: -107.564087 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -25.308 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -282.316531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.316531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.316531 (E_RNA) where: Base-Base interactions energy: -181.120 where: short stacking energy: -82.996 Base-Backbone interact. energy: -0.554 local terms energy: -100.642537 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -283.984720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.984720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.984720 (E_RNA) where: Base-Base interactions energy: -195.894 where: short stacking energy: -83.508 Base-Backbone interact. energy: -2.371 local terms energy: -85.719732 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -253.071437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.071437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.071437 (E_RNA) where: Base-Base interactions energy: -167.034 where: short stacking energy: -80.073 Base-Backbone interact. energy: -0.177 local terms energy: -85.860654 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -212.684382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.684382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.684382 (E_RNA) where: Base-Base interactions energy: -126.021 where: short stacking energy: -63.158 Base-Backbone interact. energy: -0.286 local terms energy: -86.377030 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -209.732733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.732733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.732733 (E_RNA) where: Base-Base interactions energy: -129.725 where: short stacking energy: -65.454 Base-Backbone interact. energy: -0.122 local terms energy: -79.885825 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -15.156 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: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -103.956693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.956693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.956693 (E_RNA) where: Base-Base interactions energy: -36.268 where: short stacking energy: -33.626 Base-Backbone interact. energy: 0.271 local terms energy: -67.959760 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -367.462106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.462106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.462106 (E_RNA) where: Base-Base interactions energy: -251.474 where: short stacking energy: -97.190 Base-Backbone interact. energy: -1.267 local terms energy: -114.721393 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -22.512 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -347.060026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.060026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.060026 (E_RNA) where: Base-Base interactions energy: -226.362 where: short stacking energy: -98.643 Base-Backbone interact. energy: -0.056 local terms energy: -120.641981 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -357.347527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.347527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.347527 (E_RNA) where: Base-Base interactions energy: -246.641 where: short stacking energy: -99.379 Base-Backbone interact. energy: -0.169 local terms energy: -110.537302 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -27.169 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -354.955256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.955256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.955256 (E_RNA) where: Base-Base interactions energy: -235.397 where: short stacking energy: -106.447 Base-Backbone interact. energy: -0.101 local terms energy: -119.457556 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -305.729304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.729304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.729304 (E_RNA) where: Base-Base interactions energy: -196.854 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.795 local terms energy: -108.080988 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -26.876 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -295.077480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.077480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.077480 (E_RNA) where: Base-Base interactions energy: -190.364 where: short stacking energy: -92.504 Base-Backbone interact. energy: -0.765 local terms energy: -103.948902 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -257.399543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.399543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.399543 (E_RNA) where: Base-Base interactions energy: -163.913 where: short stacking energy: -83.701 Base-Backbone interact. energy: -0.915 local terms energy: -92.571680 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -201.298120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.298120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.298120 (E_RNA) where: Base-Base interactions energy: -110.296 where: short stacking energy: -62.925 Base-Backbone interact. energy: -0.264 local terms energy: -90.738597 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -176.479652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.479652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.479652 (E_RNA) where: Base-Base interactions energy: -120.355 where: short stacking energy: -48.456 Base-Backbone interact. energy: 1.373 local terms energy: -57.497733 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -2.416 tors. eta vs tors. theta energy: 2.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -107.755372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.755372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.755372 (E_RNA) where: Base-Base interactions energy: -48.573 where: short stacking energy: -37.142 Base-Backbone interact. energy: -0.148 local terms energy: -59.035300 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: 1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -366.568447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.568447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.568447 (E_RNA) where: Base-Base interactions energy: -253.945 where: short stacking energy: -104.955 Base-Backbone interact. energy: -0.555 local terms energy: -112.069138 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -362.179518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.179518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.179518 (E_RNA) where: Base-Base interactions energy: -252.934 where: short stacking energy: -94.990 Base-Backbone interact. energy: -0.938 local terms energy: -108.308067 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -348.792103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.792103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.792103 (E_RNA) where: Base-Base interactions energy: -237.685 where: short stacking energy: -112.166 Base-Backbone interact. energy: 0.177 local terms energy: -111.284532 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -346.384555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.384555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.384555 (E_RNA) where: Base-Base interactions energy: -229.580 where: short stacking energy: -97.893 Base-Backbone interact. energy: -0.167 local terms energy: -116.637763 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -291.976822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.976822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.976822 (E_RNA) where: Base-Base interactions energy: -186.628 where: short stacking energy: -95.758 Base-Backbone interact. energy: -0.224 local terms energy: -105.125449 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -274.809094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.809094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.809094 (E_RNA) where: Base-Base interactions energy: -179.549 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.089 local terms energy: -95.171606 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -269.416996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.416996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.416996 (E_RNA) where: Base-Base interactions energy: -164.152 where: short stacking energy: -86.471 Base-Backbone interact. energy: -0.079 local terms energy: -105.186199 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -218.652035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.652035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.652035 (E_RNA) where: Base-Base interactions energy: -128.332 where: short stacking energy: -65.043 Base-Backbone interact. energy: 0.367 local terms energy: -90.686786 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -13.545 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -207.446563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.446563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.446563 (E_RNA) where: Base-Base interactions energy: -132.711 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.665 local terms energy: -74.070044 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -137.958877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.958877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.958877 (E_RNA) where: Base-Base interactions energy: -66.927 where: short stacking energy: -41.567 Base-Backbone interact. energy: -0.171 local terms energy: -70.860879 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -366.816172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.816172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.816172 (E_RNA) where: Base-Base interactions energy: -253.133 where: short stacking energy: -102.831 Base-Backbone interact. energy: -0.846 local terms energy: -112.837301 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -357.349983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.349983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.349983 (E_RNA) where: Base-Base interactions energy: -248.004 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.216 local terms energy: -109.130027 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -347.167740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.167740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.167740 (E_RNA) where: Base-Base interactions energy: -235.053 where: short stacking energy: -102.744 Base-Backbone interact. energy: -0.099 local terms energy: -112.015710 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -330.562463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.562463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.562463 (E_RNA) where: Base-Base interactions energy: -219.249 where: short stacking energy: -101.535 Base-Backbone interact. energy: -0.429 local terms energy: -110.884149 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -290.244459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.244459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.244459 (E_RNA) where: Base-Base interactions energy: -188.880 where: short stacking energy: -90.287 Base-Backbone interact. energy: -0.180 local terms energy: -101.185277 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -289.234200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.234200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.234200 (E_RNA) where: Base-Base interactions energy: -191.162 where: short stacking energy: -86.890 Base-Backbone interact. energy: 0.356 local terms energy: -98.427728 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -230.829149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.829149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.829149 (E_RNA) where: Base-Base interactions energy: -151.350 where: short stacking energy: -74.382 Base-Backbone interact. energy: -0.606 local terms energy: -78.872964 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -226.260072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.260072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.260072 (E_RNA) where: Base-Base interactions energy: -143.544 where: short stacking energy: -64.526 Base-Backbone interact. energy: -0.310 local terms energy: -82.405649 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -210.408179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.408179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.408179 (E_RNA) where: Base-Base interactions energy: -131.580 where: short stacking energy: -61.150 Base-Backbone interact. energy: -0.542 local terms energy: -78.286357 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -152.827945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.827945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.827945 (E_RNA) where: Base-Base interactions energy: -86.419 where: short stacking energy: -46.702 Base-Backbone interact. energy: -0.136 local terms energy: -66.272805 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -371.913717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.913717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.913717 (E_RNA) where: Base-Base interactions energy: -255.773 where: short stacking energy: -106.566 Base-Backbone interact. energy: -1.105 local terms energy: -115.036201 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -29.650 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -357.678141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.678141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.678141 (E_RNA) where: Base-Base interactions energy: -245.636 where: short stacking energy: -94.174 Base-Backbone interact. energy: -1.075 local terms energy: -110.966636 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -361.570226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.570226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.570226 (E_RNA) where: Base-Base interactions energy: -241.932 where: short stacking energy: -110.820 Base-Backbone interact. energy: -0.331 local terms energy: -119.306487 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -341.478429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.478429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.478429 (E_RNA) where: Base-Base interactions energy: -235.005 where: short stacking energy: -109.613 Base-Backbone interact. energy: 0.490 local terms energy: -106.963682 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -283.060931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.060931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.060931 (E_RNA) where: Base-Base interactions energy: -182.544 where: short stacking energy: -90.240 Base-Backbone interact. energy: 1.016 local terms energy: -101.533268 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -273.101741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.101741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.101741 (E_RNA) where: Base-Base interactions energy: -173.379 where: short stacking energy: -79.899 Base-Backbone interact. energy: -0.305 local terms energy: -99.417808 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -16.284 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -213.235317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.235317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.235317 (E_RNA) where: Base-Base interactions energy: -120.878 where: short stacking energy: -64.273 Base-Backbone interact. energy: 0.284 local terms energy: -92.640986 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -198.771491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.771491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.771491 (E_RNA) where: Base-Base interactions energy: -130.528 where: short stacking energy: -52.472 Base-Backbone interact. energy: -0.088 local terms energy: -68.155321 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -177.429861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.429861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.429861 (E_RNA) where: Base-Base interactions energy: -105.363 where: short stacking energy: -55.558 Base-Backbone interact. energy: 0.590 local terms energy: -72.656402 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -112.388899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.388899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.388899 (E_RNA) where: Base-Base interactions energy: -46.564 where: short stacking energy: -31.758 Base-Backbone interact. energy: -0.070 local terms energy: -65.755763 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -370.645764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.645764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.645764 (E_RNA) where: Base-Base interactions energy: -259.704 where: short stacking energy: -108.217 Base-Backbone interact. energy: -0.985 local terms energy: -109.956993 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -359.502055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.502055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.502055 (E_RNA) where: Base-Base interactions energy: -258.230 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.655 local terms energy: -100.616813 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -351.204001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.204001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.204001 (E_RNA) where: Base-Base interactions energy: -237.493 where: short stacking energy: -110.378 Base-Backbone interact. energy: -0.044 local terms energy: -113.667573 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -347.472959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.472959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.472959 (E_RNA) where: Base-Base interactions energy: -231.138 where: short stacking energy: -109.506 Base-Backbone interact. energy: -1.595 local terms energy: -114.740338 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -299.072697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.072697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.072697 (E_RNA) where: Base-Base interactions energy: -200.300 where: short stacking energy: -96.434 Base-Backbone interact. energy: 1.308 local terms energy: -100.080648 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -276.738760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.738760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.738760 (E_RNA) where: Base-Base interactions energy: -176.255 where: short stacking energy: -81.645 Base-Backbone interact. energy: -0.406 local terms energy: -100.078312 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -218.325460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.325460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.325460 (E_RNA) where: Base-Base interactions energy: -128.544 where: short stacking energy: -73.654 Base-Backbone interact. energy: -1.440 local terms energy: -88.341767 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -14.019 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: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -200.864696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.864696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.864696 (E_RNA) where: Base-Base interactions energy: -118.560 where: short stacking energy: -56.927 Base-Backbone interact. energy: -0.212 local terms energy: -82.091844 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -162.033291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.033291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.033291 (E_RNA) where: Base-Base interactions energy: -86.431 where: short stacking energy: -53.287 Base-Backbone interact. energy: -1.695 local terms energy: -73.908198 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -126.077135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.077135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.077135 (E_RNA) where: Base-Base interactions energy: -59.925 where: short stacking energy: -36.017 Base-Backbone interact. energy: -0.307 local terms energy: -65.845455 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: 0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -370.265761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.265761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.265761 (E_RNA) where: Base-Base interactions energy: -257.109 where: short stacking energy: -105.773 Base-Backbone interact. energy: -1.908 local terms energy: -111.248143 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -24.643 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -368.371939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.371939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.371939 (E_RNA) where: Base-Base interactions energy: -254.028 where: short stacking energy: -99.964 Base-Backbone interact. energy: -0.559 local terms energy: -113.785085 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -362.651900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.651900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.651900 (E_RNA) where: Base-Base interactions energy: -242.873 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.404 local terms energy: -119.374402 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -35.669 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: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -303.791034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.791034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.791034 (E_RNA) where: Base-Base interactions energy: -201.787 where: short stacking energy: -90.225 Base-Backbone interact. energy: -0.195 local terms energy: -101.809160 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -330.928882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.928882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.928882 (E_RNA) where: Base-Base interactions energy: -216.627 where: short stacking energy: -97.763 Base-Backbone interact. energy: -0.056 local terms energy: -114.245896 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -28.116 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: 101 Temperature: 1.150000 Total energy: -268.370124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.370124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.370124 (E_RNA) where: Base-Base interactions energy: -176.475 where: short stacking energy: -80.644 Base-Backbone interact. energy: -0.239 local terms energy: -91.656154 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -18.922 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: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -207.207815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.207815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.207815 (E_RNA) where: Base-Base interactions energy: -114.894 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.211 local terms energy: -92.102172 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -213.097624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.097624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.097624 (E_RNA) where: Base-Base interactions energy: -125.226 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.351 local terms energy: -87.520821 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -156.528766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.528766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.528766 (E_RNA) where: Base-Base interactions energy: -85.526 where: short stacking energy: -42.501 Base-Backbone interact. energy: -0.172 local terms energy: -70.831479 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -115.799422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.799422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.799422 (E_RNA) where: Base-Base interactions energy: -44.638 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.325 local terms energy: -70.836995 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -14.464 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: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -373.805212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.805212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.805212 (E_RNA) where: Base-Base interactions energy: -259.359 where: short stacking energy: -103.991 Base-Backbone interact. energy: -0.452 local terms energy: -113.993989 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -29.199 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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -367.894273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.894273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.894273 (E_RNA) where: Base-Base interactions energy: -260.209 where: short stacking energy: -99.142 Base-Backbone interact. energy: 0.195 local terms energy: -107.880928 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -362.829825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.829825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.829825 (E_RNA) where: Base-Base interactions energy: -249.165 where: short stacking energy: -119.305 Base-Backbone interact. energy: -0.034 local terms energy: -113.630724 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -300.849450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.849450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.849450 (E_RNA) where: Base-Base interactions energy: -198.960 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.740 local terms energy: -101.149885 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -335.817439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.817439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.817439 (E_RNA) where: Base-Base interactions energy: -225.013 where: short stacking energy: -100.710 Base-Backbone interact. energy: -0.422 local terms energy: -110.382652 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -257.083584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.083584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.083584 (E_RNA) where: Base-Base interactions energy: -173.072 where: short stacking energy: -71.383 Base-Backbone interact. energy: -0.191 local terms energy: -83.820191 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -226.589324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.589324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.589324 (E_RNA) where: Base-Base interactions energy: -141.693 where: short stacking energy: -66.461 Base-Backbone interact. energy: -0.250 local terms energy: -84.646170 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -7.932 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: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -204.876651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.876651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.876651 (E_RNA) where: Base-Base interactions energy: -133.444 where: short stacking energy: -51.695 Base-Backbone interact. energy: -0.113 local terms energy: -71.319763 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -131.463699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.463699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.463699 (E_RNA) where: Base-Base interactions energy: -75.095 where: short stacking energy: -37.797 Base-Backbone interact. energy: -0.611 local terms energy: -55.758028 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -115.220317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.220317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.220317 (E_RNA) where: Base-Base interactions energy: -35.115 where: short stacking energy: -33.375 Base-Backbone interact. energy: -0.313 local terms energy: -79.792720 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -10.487 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: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -374.947690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.947690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.947690 (E_RNA) where: Base-Base interactions energy: -256.973 where: short stacking energy: -102.016 Base-Backbone interact. energy: -1.088 local terms energy: -116.886092 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -365.479008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.479008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.479008 (E_RNA) where: Base-Base interactions energy: -257.658 where: short stacking energy: -106.920 Base-Backbone interact. energy: -0.203 local terms energy: -107.617679 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -369.770726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.770726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.770726 (E_RNA) where: Base-Base interactions energy: -251.814 where: short stacking energy: -120.969 Base-Backbone interact. energy: -1.508 local terms energy: -116.448815 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -32.662 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -322.965283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.965283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.965283 (E_RNA) where: Base-Base interactions energy: -213.455 where: short stacking energy: -97.270 Base-Backbone interact. energy: -0.302 local terms energy: -109.208246 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -32.055 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -289.146685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.146685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.146685 (E_RNA) where: Base-Base interactions energy: -184.330 where: short stacking energy: -81.696 Base-Backbone interact. energy: -0.158 local terms energy: -104.658875 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -288.192499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.192499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.192499 (E_RNA) where: Base-Base interactions energy: -185.817 where: short stacking energy: -85.884 Base-Backbone interact. energy: -2.249 local terms energy: -100.126718 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -229.265825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.265825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.265825 (E_RNA) where: Base-Base interactions energy: -136.504 where: short stacking energy: -61.589 Base-Backbone interact. energy: -0.247 local terms energy: -92.514673 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -180.409168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.409168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.409168 (E_RNA) where: Base-Base interactions energy: -99.150 where: short stacking energy: -47.069 Base-Backbone interact. energy: -0.166 local terms energy: -81.092750 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -190.532970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.532970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.532970 (E_RNA) where: Base-Base interactions energy: -115.059 where: short stacking energy: -48.829 Base-Backbone interact. energy: -0.372 local terms energy: -75.101141 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -125.689969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.689969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.689969 (E_RNA) where: Base-Base interactions energy: -55.470 where: short stacking energy: -42.389 Base-Backbone interact. energy: 0.240 local terms energy: -70.459939 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -6.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -367.414939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.414939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.414939 (E_RNA) where: Base-Base interactions energy: -248.723 where: short stacking energy: -105.234 Base-Backbone interact. energy: -1.040 local terms energy: -117.651638 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -362.279548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.279548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.279548 (E_RNA) where: Base-Base interactions energy: -249.239 where: short stacking energy: -95.351 Base-Backbone interact. energy: -0.429 local terms energy: -112.611250 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -349.834387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.834387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.834387 (E_RNA) where: Base-Base interactions energy: -243.017 where: short stacking energy: -108.150 Base-Backbone interact. energy: 0.474 local terms energy: -107.291548 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -337.613207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.613207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.613207 (E_RNA) where: Base-Base interactions energy: -235.479 where: short stacking energy: -103.980 Base-Backbone interact. energy: 1.275 local terms energy: -103.408617 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -25.727 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: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -322.222294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.222294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.222294 (E_RNA) where: Base-Base interactions energy: -219.994 where: short stacking energy: -97.725 Base-Backbone interact. energy: -0.022 local terms energy: -102.206227 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -279.124002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.124002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.124002 (E_RNA) where: Base-Base interactions energy: -180.961 where: short stacking energy: -84.868 Base-Backbone interact. energy: -1.091 local terms energy: -97.072597 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -223.018385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.018385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.018385 (E_RNA) where: Base-Base interactions energy: -139.851 where: short stacking energy: -62.636 Base-Backbone interact. energy: -1.018 local terms energy: -82.149088 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -175.997733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.997733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.997733 (E_RNA) where: Base-Base interactions energy: -94.813 where: short stacking energy: -53.972 Base-Backbone interact. energy: -0.085 local terms energy: -81.099108 where: bonds (distance) C4'-P energy: -10.181 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -170.840487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.840487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.840487 (E_RNA) where: Base-Base interactions energy: -85.069 where: short stacking energy: -45.847 Base-Backbone interact. energy: -0.283 local terms energy: -85.488124 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -132.750213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.750213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.750213 (E_RNA) where: Base-Base interactions energy: -51.683 where: short stacking energy: -35.998 Base-Backbone interact. energy: 0.193 local terms energy: -81.260668 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -7.384 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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -365.968686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.968686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.968686 (E_RNA) where: Base-Base interactions energy: -250.474 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.189 local terms energy: -115.305839 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -25.293 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: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -353.398982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.398982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.398982 (E_RNA) where: Base-Base interactions energy: -250.796 where: short stacking energy: -96.491 Base-Backbone interact. energy: -0.918 local terms energy: -101.684365 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -353.481612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.481612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.481612 (E_RNA) where: Base-Base interactions energy: -236.402 where: short stacking energy: -113.752 Base-Backbone interact. energy: 0.156 local terms energy: -117.235821 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -31.175 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: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -348.796870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.796870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.796870 (E_RNA) where: Base-Base interactions energy: -234.926 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.080 local terms energy: -113.791249 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -29.275 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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -280.908653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.908653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.908653 (E_RNA) where: Base-Base interactions energy: -182.999 where: short stacking energy: -83.206 Base-Backbone interact. energy: -0.443 local terms energy: -97.466500 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -234.329097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.329097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.329097 (E_RNA) where: Base-Base interactions energy: -145.520 where: short stacking energy: -67.352 Base-Backbone interact. energy: 0.417 local terms energy: -89.225900 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -20.405 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: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -261.016278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.016278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.016278 (E_RNA) where: Base-Base interactions energy: -175.301 where: short stacking energy: -70.132 Base-Backbone interact. energy: -0.482 local terms energy: -85.233340 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -176.469476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.469476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.469476 (E_RNA) where: Base-Base interactions energy: -96.857 where: short stacking energy: -53.270 Base-Backbone interact. energy: -0.205 local terms energy: -79.407673 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -138.057182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.057182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.057182 (E_RNA) where: Base-Base interactions energy: -66.059 where: short stacking energy: -41.220 Base-Backbone interact. energy: -1.002 local terms energy: -70.995787 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -3.981 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -115.489926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.489926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.489926 (E_RNA) where: Base-Base interactions energy: -48.513 where: short stacking energy: -31.584 Base-Backbone interact. energy: -0.982 local terms energy: -65.995241 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -361.343272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.343272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.343272 (E_RNA) where: Base-Base interactions energy: -257.958 where: short stacking energy: -95.596 Base-Backbone interact. energy: -0.706 local terms energy: -102.679348 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -16.786 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -364.547664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.547664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.547664 (E_RNA) where: Base-Base interactions energy: -255.935 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.935 local terms energy: -107.677484 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -349.087528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.087528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.087528 (E_RNA) where: Base-Base interactions energy: -233.262 where: short stacking energy: -109.544 Base-Backbone interact. energy: -0.928 local terms energy: -114.897464 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -334.566313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.566313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.566313 (E_RNA) where: Base-Base interactions energy: -222.212 where: short stacking energy: -99.609 Base-Backbone interact. energy: -0.239 local terms energy: -112.114825 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -275.989009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.989009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.989009 (E_RNA) where: Base-Base interactions energy: -183.286 where: short stacking energy: -76.833 Base-Backbone interact. energy: -0.125 local terms energy: -92.578009 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -234.555540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.555540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.555540 (E_RNA) where: Base-Base interactions energy: -137.104 where: short stacking energy: -67.634 Base-Backbone interact. energy: -0.157 local terms energy: -97.294067 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -273.876599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.876599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.876599 (E_RNA) where: Base-Base interactions energy: -171.559 where: short stacking energy: -85.619 Base-Backbone interact. energy: -0.279 local terms energy: -102.038790 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -203.257122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.257122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.257122 (E_RNA) where: Base-Base interactions energy: -117.711 where: short stacking energy: -61.182 Base-Backbone interact. energy: -0.308 local terms energy: -85.237327 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -117.430744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.430744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.430744 (E_RNA) where: Base-Base interactions energy: -42.852 where: short stacking energy: -39.705 Base-Backbone interact. energy: 0.556 local terms energy: -75.134630 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -116.511416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.511416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.511416 (E_RNA) where: Base-Base interactions energy: -46.577 where: short stacking energy: -27.890 Base-Backbone interact. energy: -0.231 local terms energy: -69.703173 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: 1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -370.261909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.261909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.261909 (E_RNA) where: Base-Base interactions energy: -254.086 where: short stacking energy: -105.156 Base-Backbone interact. energy: -0.981 local terms energy: -115.195038 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -365.408458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.408458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.408458 (E_RNA) where: Base-Base interactions energy: -244.632 where: short stacking energy: -105.848 Base-Backbone interact. energy: -0.905 local terms energy: -119.871873 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -359.433740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.433740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.433740 (E_RNA) where: Base-Base interactions energy: -247.469 where: short stacking energy: -107.855 Base-Backbone interact. energy: -1.449 local terms energy: -110.514904 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -33.298 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: 107 Temperature: 1.050000 Total energy: -339.624612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.624612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.624612 (E_RNA) where: Base-Base interactions energy: -232.416 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.702 local terms energy: -106.506584 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -30.688 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -309.419999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.419999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.419999 (E_RNA) where: Base-Base interactions energy: -192.966 where: short stacking energy: -96.209 Base-Backbone interact. energy: -0.090 local terms energy: -116.364455 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -26.124 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -279.915807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.915807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.915807 (E_RNA) where: Base-Base interactions energy: -175.174 where: short stacking energy: -90.268 Base-Backbone interact. energy: -0.442 local terms energy: -104.299809 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -15.791 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: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -210.436358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.436358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.436358 (E_RNA) where: Base-Base interactions energy: -131.247 where: short stacking energy: -50.632 Base-Backbone interact. energy: -0.534 local terms energy: -78.655313 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -224.622150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.622150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.622150 (E_RNA) where: Base-Base interactions energy: -131.864 where: short stacking energy: -64.952 Base-Backbone interact. energy: -0.487 local terms energy: -92.270867 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -132.695655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.695655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.695655 (E_RNA) where: Base-Base interactions energy: -69.540 where: short stacking energy: -38.815 Base-Backbone interact. energy: -0.420 local terms energy: -62.735454 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: 0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -114.573349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.573349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.573349 (E_RNA) where: Base-Base interactions energy: -58.718 where: short stacking energy: -33.911 Base-Backbone interact. energy: -0.588 local terms energy: -55.267520 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -10.358 flat angles P-C4'-P energy: -2.722 tors. eta vs tors. theta energy: -5.945 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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -369.511587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.511587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.511587 (E_RNA) where: Base-Base interactions energy: -253.958 where: short stacking energy: -106.864 Base-Backbone interact. energy: -0.035 local terms energy: -115.518731 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -367.427816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.427816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.427816 (E_RNA) where: Base-Base interactions energy: -257.385 where: short stacking energy: -95.874 Base-Backbone interact. energy: -0.288 local terms energy: -109.754325 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -341.772052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.772052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.772052 (E_RNA) where: Base-Base interactions energy: -233.769 where: short stacking energy: -106.606 Base-Backbone interact. energy: 1.341 local terms energy: -109.343869 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -25.932 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: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -344.179731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.179731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.179731 (E_RNA) where: Base-Base interactions energy: -235.671 where: short stacking energy: -108.540 Base-Backbone interact. energy: -0.152 local terms energy: -108.356650 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -27.538 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -281.680701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.680701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.680701 (E_RNA) where: Base-Base interactions energy: -180.310 where: short stacking energy: -87.337 Base-Backbone interact. energy: -0.298 local terms energy: -101.072829 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -288.249653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.249653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.249653 (E_RNA) where: Base-Base interactions energy: -187.284 where: short stacking energy: -89.715 Base-Backbone interact. energy: -0.713 local terms energy: -100.252511 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -256.865813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.865813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.865813 (E_RNA) where: Base-Base interactions energy: -170.642 where: short stacking energy: -57.223 Base-Backbone interact. energy: 0.990 local terms energy: -87.213812 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -203.925214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.925214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.925214 (E_RNA) where: Base-Base interactions energy: -125.269 where: short stacking energy: -69.277 Base-Backbone interact. energy: 0.071 local terms energy: -78.727939 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -6.531 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -17.505 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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -126.078276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.078276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.078276 (E_RNA) where: Base-Base interactions energy: -56.975 where: short stacking energy: -42.093 Base-Backbone interact. energy: -0.518 local terms energy: -68.584488 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: 1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -122.610681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.610681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.610681 (E_RNA) where: Base-Base interactions energy: -44.059 where: short stacking energy: -42.822 Base-Backbone interact. energy: -0.816 local terms energy: -77.735631 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -373.046573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.046573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.046573 (E_RNA) where: Base-Base interactions energy: -262.695 where: short stacking energy: -102.456 Base-Backbone interact. energy: -0.167 local terms energy: -110.184915 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -359.353399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.353399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.353399 (E_RNA) where: Base-Base interactions energy: -239.167 where: short stacking energy: -106.656 Base-Backbone interact. energy: -0.446 local terms energy: -119.739860 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -29.828 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: 109 Temperature: 1.000000 Total energy: -349.693497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.693497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.693497 (E_RNA) where: Base-Base interactions energy: -235.658 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.366 local terms energy: -113.669379 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -360.685837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.685837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.685837 (E_RNA) where: Base-Base interactions energy: -243.199 where: short stacking energy: -119.250 Base-Backbone interact. energy: -0.110 local terms energy: -117.376012 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -286.810090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.810090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.810090 (E_RNA) where: Base-Base interactions energy: -183.722 where: short stacking energy: -93.083 Base-Backbone interact. energy: -0.151 local terms energy: -102.936470 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -278.191015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.191015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.191015 (E_RNA) where: Base-Base interactions energy: -184.523 where: short stacking energy: -61.868 Base-Backbone interact. energy: 2.047 local terms energy: -95.714694 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -13.888 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -272.251490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.251490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.251490 (E_RNA) where: Base-Base interactions energy: -178.012 where: short stacking energy: -88.025 Base-Backbone interact. energy: -0.072 local terms energy: -94.167327 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -129.588212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.588212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.588212 (E_RNA) where: Base-Base interactions energy: -63.959 where: short stacking energy: -53.085 Base-Backbone interact. energy: -0.182 local terms energy: -65.448013 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -240.026882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.026882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.026882 (E_RNA) where: Base-Base interactions energy: -152.081 where: short stacking energy: -63.681 Base-Backbone interact. energy: -0.335 local terms energy: -87.611085 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -122.425849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.425849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.425849 (E_RNA) where: Base-Base interactions energy: -52.039 where: short stacking energy: -29.475 Base-Backbone interact. energy: -0.636 local terms energy: -69.751614 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: 2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -358.175326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.175326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.175326 (E_RNA) where: Base-Base interactions energy: -233.655 where: short stacking energy: -104.276 Base-Backbone interact. energy: -0.024 local terms energy: -124.496550 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -356.273066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.273066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.273066 (E_RNA) where: Base-Base interactions energy: -247.846 where: short stacking energy: -97.089 Base-Backbone interact. energy: -0.567 local terms energy: -107.859912 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -21.537 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -350.869353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.869353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.869353 (E_RNA) where: Base-Base interactions energy: -238.210 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.274 local terms energy: -112.385137 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -28.513 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -351.671114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.671114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.671114 (E_RNA) where: Base-Base interactions energy: -249.493 where: short stacking energy: -94.090 Base-Backbone interact. energy: -0.228 local terms energy: -101.950484 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -290.902093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.902093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.902093 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -82.108 Base-Backbone interact. energy: -0.724 local terms energy: -89.082632 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -289.800746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.800746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.800746 (E_RNA) where: Base-Base interactions energy: -180.871 where: short stacking energy: -86.828 Base-Backbone interact. energy: -0.870 local terms energy: -108.059992 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -277.169923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.169923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.169923 (E_RNA) where: Base-Base interactions energy: -186.520 where: short stacking energy: -83.487 Base-Backbone interact. energy: 2.490 local terms energy: -93.140480 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -158.581214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.581214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.581214 (E_RNA) where: Base-Base interactions energy: -82.338 where: short stacking energy: -54.669 Base-Backbone interact. energy: -0.215 local terms energy: -76.027672 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -175.596967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.596967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.596967 (E_RNA) where: Base-Base interactions energy: -104.359 where: short stacking energy: -40.585 Base-Backbone interact. energy: -0.612 local terms energy: -70.625503 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: 0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -161.377394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.377394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.377394 (E_RNA) where: Base-Base interactions energy: -90.970 where: short stacking energy: -40.399 Base-Backbone interact. energy: -0.089 local terms energy: -70.317854 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -352.428522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.428522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.428522 (E_RNA) where: Base-Base interactions energy: -232.421 where: short stacking energy: -112.533 Base-Backbone interact. energy: -1.873 local terms energy: -118.133837 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -19.667 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: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -355.174507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.174507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.174507 (E_RNA) where: Base-Base interactions energy: -241.308 where: short stacking energy: -107.301 Base-Backbone interact. energy: -0.106 local terms energy: -113.759910 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -354.278729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.278729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.278729 (E_RNA) where: Base-Base interactions energy: -244.533 where: short stacking energy: -93.781 Base-Backbone interact. energy: -1.602 local terms energy: -108.143506 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -349.137707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.137707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.137707 (E_RNA) where: Base-Base interactions energy: -241.549 where: short stacking energy: -99.729 Base-Backbone interact. energy: -0.179 local terms energy: -107.410097 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -284.419817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.419817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.419817 (E_RNA) where: Base-Base interactions energy: -190.611 where: short stacking energy: -76.320 Base-Backbone interact. energy: -0.751 local terms energy: -93.057546 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -308.925476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.925476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.925476 (E_RNA) where: Base-Base interactions energy: -197.146 where: short stacking energy: -102.950 Base-Backbone interact. energy: -0.775 local terms energy: -111.003751 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -267.087607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.087607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.087607 (E_RNA) where: Base-Base interactions energy: -175.543 where: short stacking energy: -79.376 Base-Backbone interact. energy: -1.242 local terms energy: -90.302862 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -198.776635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.776635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.776635 (E_RNA) where: Base-Base interactions energy: -113.680 where: short stacking energy: -58.429 Base-Backbone interact. energy: -0.436 local terms energy: -84.660508 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -128.825136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.825136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.825136 (E_RNA) where: Base-Base interactions energy: -49.028 where: short stacking energy: -48.835 Base-Backbone interact. energy: 1.909 local terms energy: -81.705283 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -197.720977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.720977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.720977 (E_RNA) where: Base-Base interactions energy: -119.325 where: short stacking energy: -61.307 Base-Backbone interact. energy: -0.272 local terms energy: -78.123892 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -9.684 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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -361.008178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.008178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.008178 (E_RNA) where: Base-Base interactions energy: -241.749 where: short stacking energy: -109.209 Base-Backbone interact. energy: 0.419 local terms energy: -119.678743 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -364.039666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.039666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.039666 (E_RNA) where: Base-Base interactions energy: -237.999 where: short stacking energy: -113.497 Base-Backbone interact. energy: -0.391 local terms energy: -125.649316 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -353.994542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.994542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.994542 (E_RNA) where: Base-Base interactions energy: -246.090 where: short stacking energy: -100.938 Base-Backbone interact. energy: -0.445 local terms energy: -107.460116 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -26.160 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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -340.292154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.292154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.292154 (E_RNA) where: Base-Base interactions energy: -235.480 where: short stacking energy: -86.354 Base-Backbone interact. energy: -0.189 local terms energy: -104.623055 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -284.295930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.295930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.295930 (E_RNA) where: Base-Base interactions energy: -187.964 where: short stacking energy: -73.119 Base-Backbone interact. energy: -0.693 local terms energy: -95.639156 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -270.573668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.573668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.573668 (E_RNA) where: Base-Base interactions energy: -166.195 where: short stacking energy: -85.195 Base-Backbone interact. energy: -0.596 local terms energy: -103.782260 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -24.153 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -273.010447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.010447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.010447 (E_RNA) where: Base-Base interactions energy: -174.729 where: short stacking energy: -75.576 Base-Backbone interact. energy: -0.299 local terms energy: -97.982428 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -212.025906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.025906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.025906 (E_RNA) where: Base-Base interactions energy: -127.329 where: short stacking energy: -50.280 Base-Backbone interact. energy: -0.256 local terms energy: -84.441025 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -194.675907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.675907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.675907 (E_RNA) where: Base-Base interactions energy: -117.746 where: short stacking energy: -54.608 Base-Backbone interact. energy: -0.512 local terms energy: -76.417253 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -117.472811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.472811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.472811 (E_RNA) where: Base-Base interactions energy: -40.793 where: short stacking energy: -39.383 Base-Backbone interact. energy: -0.131 local terms energy: -76.549458 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -5.397 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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -361.644613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.644613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.644613 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -108.389 Base-Backbone interact. energy: -0.611 local terms energy: -119.940793 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -358.954147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.954147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.954147 (E_RNA) where: Base-Base interactions energy: -251.337 where: short stacking energy: -103.337 Base-Backbone interact. energy: -0.151 local terms energy: -107.465295 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -344.847495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.847495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.847495 (E_RNA) where: Base-Base interactions energy: -235.287 where: short stacking energy: -111.833 Base-Backbone interact. energy: -0.010 local terms energy: -109.550625 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -32.697 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: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -347.606121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.606121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.606121 (E_RNA) where: Base-Base interactions energy: -243.879 where: short stacking energy: -103.135 Base-Backbone interact. energy: 3.140 local terms energy: -106.867371 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -21.484 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: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -249.164141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.164141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.164141 (E_RNA) where: Base-Base interactions energy: -160.609 where: short stacking energy: -79.350 Base-Backbone interact. energy: 1.714 local terms energy: -90.268663 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -282.853780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.853780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.853780 (E_RNA) where: Base-Base interactions energy: -177.782 where: short stacking energy: -91.023 Base-Backbone interact. energy: -1.776 local terms energy: -103.296175 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -24.386 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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -269.543639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.543639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.543639 (E_RNA) where: Base-Base interactions energy: -178.309 where: short stacking energy: -79.685 Base-Backbone interact. energy: -0.072 local terms energy: -91.162886 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -203.433716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.433716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.433716 (E_RNA) where: Base-Base interactions energy: -128.865 where: short stacking energy: -64.046 Base-Backbone interact. energy: 0.235 local terms energy: -74.803860 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -202.543695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.543695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.543695 (E_RNA) where: Base-Base interactions energy: -121.227 where: short stacking energy: -64.885 Base-Backbone interact. energy: -0.154 local terms energy: -81.162950 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -15.216 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: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -113.485113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.485113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.485113 (E_RNA) where: Base-Base interactions energy: -40.732 where: short stacking energy: -40.667 Base-Backbone interact. energy: -0.166 local terms energy: -72.587308 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -1.775 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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -375.689064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.689064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.689064 (E_RNA) where: Base-Base interactions energy: -250.587 where: short stacking energy: -102.217 Base-Backbone interact. energy: -0.807 local terms energy: -124.295139 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -31.451 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -364.930424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.930424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.930424 (E_RNA) where: Base-Base interactions energy: -243.003 where: short stacking energy: -120.553 Base-Backbone interact. energy: -0.900 local terms energy: -121.027500 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -353.529547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.529547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.529547 (E_RNA) where: Base-Base interactions energy: -248.450 where: short stacking energy: -100.310 Base-Backbone interact. energy: -0.505 local terms energy: -104.574447 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -352.224473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.224473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.224473 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.023 local terms energy: -116.173341 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -294.169723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.169723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.169723 (E_RNA) where: Base-Base interactions energy: -180.257 where: short stacking energy: -92.985 Base-Backbone interact. energy: -0.550 local terms energy: -113.362953 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -27.364 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: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -244.669098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.669098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.669098 (E_RNA) where: Base-Base interactions energy: -161.965 where: short stacking energy: -76.180 Base-Backbone interact. energy: -0.052 local terms energy: -82.651969 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -15.963 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -282.922944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.922944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.922944 (E_RNA) where: Base-Base interactions energy: -178.252 where: short stacking energy: -81.845 Base-Backbone interact. energy: -0.373 local terms energy: -104.297193 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -203.619593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.619593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.619593 (E_RNA) where: Base-Base interactions energy: -124.096 where: short stacking energy: -62.407 Base-Backbone interact. energy: -0.201 local terms energy: -79.322814 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -190.132170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.132170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.132170 (E_RNA) where: Base-Base interactions energy: -119.443 where: short stacking energy: -57.119 Base-Backbone interact. energy: 0.009 local terms energy: -70.698164 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -9.121 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: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -131.831089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.831089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.831089 (E_RNA) where: Base-Base interactions energy: -63.353 where: short stacking energy: -41.141 Base-Backbone interact. energy: -0.166 local terms energy: -68.311678 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -355.041057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.041057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.041057 (E_RNA) where: Base-Base interactions energy: -239.976 where: short stacking energy: -95.351 Base-Backbone interact. energy: -0.071 local terms energy: -114.994485 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -28.040 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -360.337892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.337892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.337892 (E_RNA) where: Base-Base interactions energy: -251.924 where: short stacking energy: -104.368 Base-Backbone interact. energy: -2.443 local terms energy: -105.970412 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -349.113456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.113456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.113456 (E_RNA) where: Base-Base interactions energy: -247.400 where: short stacking energy: -105.441 Base-Backbone interact. energy: -0.441 local terms energy: -101.272162 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -337.249544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.249544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.249544 (E_RNA) where: Base-Base interactions energy: -223.277 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.052 local terms energy: -113.919804 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -29.439 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -296.830278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.830278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.830278 (E_RNA) where: Base-Base interactions energy: -192.851 where: short stacking energy: -104.557 Base-Backbone interact. energy: -0.074 local terms energy: -103.905522 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -280.422176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.422176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.422176 (E_RNA) where: Base-Base interactions energy: -183.384 where: short stacking energy: -90.743 Base-Backbone interact. energy: -0.101 local terms energy: -96.936444 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -265.295056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.295056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.295056 (E_RNA) where: Base-Base interactions energy: -167.173 where: short stacking energy: -77.021 Base-Backbone interact. energy: 0.445 local terms energy: -98.567028 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -199.431014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.431014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.431014 (E_RNA) where: Base-Base interactions energy: -123.758 where: short stacking energy: -59.912 Base-Backbone interact. energy: 0.967 local terms energy: -76.640577 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -7.798 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: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -188.258786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.258786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.258786 (E_RNA) where: Base-Base interactions energy: -101.944 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.324 local terms energy: -85.990586 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -117.086789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.086789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.086789 (E_RNA) where: Base-Base interactions energy: -43.186 where: short stacking energy: -42.688 Base-Backbone interact. energy: -0.260 local terms energy: -73.640445 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -373.070449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.070449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.070449 (E_RNA) where: Base-Base interactions energy: -257.125 where: short stacking energy: -104.249 Base-Backbone interact. energy: -0.196 local terms energy: -115.748916 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -352.080245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.080245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.080245 (E_RNA) where: Base-Base interactions energy: -244.129 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.251 local terms energy: -107.699287 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -348.332010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.332010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.332010 (E_RNA) where: Base-Base interactions energy: -233.378 where: short stacking energy: -106.617 Base-Backbone interact. energy: -0.287 local terms energy: -114.666523 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -352.128922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.128922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.128922 (E_RNA) where: Base-Base interactions energy: -231.983 where: short stacking energy: -110.693 Base-Backbone interact. energy: -0.298 local terms energy: -119.848157 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -32.361 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -279.961311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.961311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.961311 (E_RNA) where: Base-Base interactions energy: -187.054 where: short stacking energy: -95.458 Base-Backbone interact. energy: -0.063 local terms energy: -92.844608 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -242.412201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.412201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.412201 (E_RNA) where: Base-Base interactions energy: -147.452 where: short stacking energy: -77.291 Base-Backbone interact. energy: -0.118 local terms energy: -94.842088 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -12.807 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -220.052553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.052553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.052553 (E_RNA) where: Base-Base interactions energy: -135.003 where: short stacking energy: -59.921 Base-Backbone interact. energy: 0.648 local terms energy: -85.696697 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -199.311145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.311145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.311145 (E_RNA) where: Base-Base interactions energy: -113.079 where: short stacking energy: -54.103 Base-Backbone interact. energy: -0.360 local terms energy: -85.871970 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -184.550097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.550097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.550097 (E_RNA) where: Base-Base interactions energy: -102.963 where: short stacking energy: -46.465 Base-Backbone interact. energy: 1.360 local terms energy: -82.947286 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -4.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -108.071136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.071136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.071136 (E_RNA) where: Base-Base interactions energy: -43.043 where: short stacking energy: -37.729 Base-Backbone interact. energy: -0.283 local terms energy: -64.745440 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -364.776288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.776288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.776288 (E_RNA) where: Base-Base interactions energy: -246.594 where: short stacking energy: -99.225 Base-Backbone interact. energy: -0.437 local terms energy: -117.744621 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -360.160887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.160887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.160887 (E_RNA) where: Base-Base interactions energy: -250.541 where: short stacking energy: -100.025 Base-Backbone interact. energy: -0.329 local terms energy: -109.291825 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -341.148014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.148014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.148014 (E_RNA) where: Base-Base interactions energy: -239.475 where: short stacking energy: -100.792 Base-Backbone interact. energy: -0.586 local terms energy: -101.087182 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -342.694685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.694685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.694685 (E_RNA) where: Base-Base interactions energy: -227.684 where: short stacking energy: -94.228 Base-Backbone interact. energy: -1.299 local terms energy: -113.711142 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -288.843409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.843409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.843409 (E_RNA) where: Base-Base interactions energy: -185.101 where: short stacking energy: -83.537 Base-Backbone interact. energy: -1.598 local terms energy: -102.144298 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -230.531296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.531296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.531296 (E_RNA) where: Base-Base interactions energy: -144.232 where: short stacking energy: -56.968 Base-Backbone interact. energy: -0.744 local terms energy: -85.555750 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -233.319231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.319231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.319231 (E_RNA) where: Base-Base interactions energy: -141.138 where: short stacking energy: -70.488 Base-Backbone interact. energy: -0.716 local terms energy: -91.465801 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -203.089035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.089035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.089035 (E_RNA) where: Base-Base interactions energy: -116.751 where: short stacking energy: -60.995 Base-Backbone interact. energy: -0.088 local terms energy: -86.250015 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -117.710534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.710534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.710534 (E_RNA) where: Base-Base interactions energy: -39.606 where: short stacking energy: -38.799 Base-Backbone interact. energy: -0.486 local terms energy: -77.619216 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -123.261082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.261082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.261082 (E_RNA) where: Base-Base interactions energy: -56.955 where: short stacking energy: -47.852 Base-Backbone interact. energy: -0.300 local terms energy: -66.005960 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -368.491070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.491070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.491070 (E_RNA) where: Base-Base interactions energy: -257.023 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.431 local terms energy: -111.036874 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -22.640 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: 118 Temperature: 0.950000 Total energy: -361.446524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.446524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.446524 (E_RNA) where: Base-Base interactions energy: -251.143 where: short stacking energy: -99.630 Base-Backbone interact. energy: -0.158 local terms energy: -110.146193 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -343.360873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.360873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.360873 (E_RNA) where: Base-Base interactions energy: -231.126 where: short stacking energy: -99.771 Base-Backbone interact. energy: -0.313 local terms energy: -111.922271 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -339.252649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.252649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.252649 (E_RNA) where: Base-Base interactions energy: -233.018 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.392 local terms energy: -105.842230 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -22.895 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -274.457805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.457805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.457805 (E_RNA) where: Base-Base interactions energy: -170.745 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.375 local terms energy: -103.338564 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -232.315015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.315015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.315015 (E_RNA) where: Base-Base interactions energy: -150.126 where: short stacking energy: -77.730 Base-Backbone interact. energy: 1.068 local terms energy: -83.256918 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -264.264773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.264773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.264773 (E_RNA) where: Base-Base interactions energy: -173.472 where: short stacking energy: -71.713 Base-Backbone interact. energy: -1.600 local terms energy: -89.193441 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -179.906323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.906323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.906323 (E_RNA) where: Base-Base interactions energy: -96.679 where: short stacking energy: -58.817 Base-Backbone interact. energy: -0.084 local terms energy: -83.143573 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -12.216 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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -121.330905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.330905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.330905 (E_RNA) where: Base-Base interactions energy: -44.860 where: short stacking energy: -44.860 Base-Backbone interact. energy: -0.252 local terms energy: -76.218777 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -158.368456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.368456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.368456 (E_RNA) where: Base-Base interactions energy: -68.628 where: short stacking energy: -49.873 Base-Backbone interact. energy: -0.031 local terms energy: -89.710078 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -365.990043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.990043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.990043 (E_RNA) where: Base-Base interactions energy: -269.164 where: short stacking energy: -99.371 Base-Backbone interact. energy: 1.280 local terms energy: -98.105769 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -363.456302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.456302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.456302 (E_RNA) where: Base-Base interactions energy: -251.780 where: short stacking energy: -99.033 Base-Backbone interact. energy: -0.774 local terms energy: -110.902779 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -337.751574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.751574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.751574 (E_RNA) where: Base-Base interactions energy: -228.773 where: short stacking energy: -92.666 Base-Backbone interact. energy: -0.837 local terms energy: -108.141908 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -352.345091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.345091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.345091 (E_RNA) where: Base-Base interactions energy: -241.321 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.270 local terms energy: -110.754215 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -283.446409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.446409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.446409 (E_RNA) where: Base-Base interactions energy: -178.862 where: short stacking energy: -86.570 Base-Backbone interact. energy: -0.857 local terms energy: -103.726742 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -273.691885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.691885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.691885 (E_RNA) where: Base-Base interactions energy: -189.970 where: short stacking energy: -87.659 Base-Backbone interact. energy: -0.210 local terms energy: -83.511618 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -211.915770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.915770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.915770 (E_RNA) where: Base-Base interactions energy: -130.178 where: short stacking energy: -66.246 Base-Backbone interact. energy: -0.116 local terms energy: -81.621533 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -14.391 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: 119 Temperature: 1.250000 Total energy: -160.022304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.022304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.022304 (E_RNA) where: Base-Base interactions energy: -77.293 where: short stacking energy: -45.490 Base-Backbone interact. energy: -0.040 local terms energy: -82.689004 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -184.119543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.119543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.119543 (E_RNA) where: Base-Base interactions energy: -106.284 where: short stacking energy: -62.940 Base-Backbone interact. energy: -0.399 local terms energy: -77.436765 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -110.800906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.800906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.800906 (E_RNA) where: Base-Base interactions energy: -45.541 where: short stacking energy: -41.750 Base-Backbone interact. energy: -0.527 local terms energy: -64.733063 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: 2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -370.028512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.028512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.028512 (E_RNA) where: Base-Base interactions energy: -251.811 where: short stacking energy: -103.830 Base-Backbone interact. energy: -0.371 local terms energy: -117.845942 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -26.456 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -359.994626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.994626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.994626 (E_RNA) where: Base-Base interactions energy: -243.075 where: short stacking energy: -95.987 Base-Backbone interact. energy: -1.529 local terms energy: -115.390517 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -19.024 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: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -337.359985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.359985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.359985 (E_RNA) where: Base-Base interactions energy: -225.443 where: short stacking energy: -93.718 Base-Backbone interact. energy: -0.313 local terms energy: -111.603623 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -25.844 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: 120 Temperature: 1.050000 Total energy: -345.002967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.002967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.002967 (E_RNA) where: Base-Base interactions energy: -236.897 where: short stacking energy: -101.790 Base-Backbone interact. energy: -0.337 local terms energy: -107.769799 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -294.156305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.156305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.156305 (E_RNA) where: Base-Base interactions energy: -192.056 where: short stacking energy: -94.753 Base-Backbone interact. energy: -0.835 local terms energy: -101.265382 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -268.503159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.503159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.503159 (E_RNA) where: Base-Base interactions energy: -174.765 where: short stacking energy: -76.394 Base-Backbone interact. energy: -0.151 local terms energy: -93.587898 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -16.606 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: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -178.948485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.948485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.948485 (E_RNA) where: Base-Base interactions energy: -103.258 where: short stacking energy: -45.694 Base-Backbone interact. energy: -0.731 local terms energy: -74.958968 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -211.576096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.576096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.576096 (E_RNA) where: Base-Base interactions energy: -122.479 where: short stacking energy: -55.789 Base-Backbone interact. energy: -0.925 local terms energy: -88.172151 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -208.303811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.303811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.303811 (E_RNA) where: Base-Base interactions energy: -124.850 where: short stacking energy: -58.966 Base-Backbone interact. energy: -0.439 local terms energy: -83.014899 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -123.629114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.629114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.629114 (E_RNA) where: Base-Base interactions energy: -44.844 where: short stacking energy: -43.698 Base-Backbone interact. energy: -0.684 local terms energy: -78.100978 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -7.199 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: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -367.143891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.143891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.143891 (E_RNA) where: Base-Base interactions energy: -256.075 where: short stacking energy: -103.538 Base-Backbone interact. energy: -1.015 local terms energy: -110.053660 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -358.346562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.346562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.346562 (E_RNA) where: Base-Base interactions energy: -245.915 where: short stacking energy: -100.668 Base-Backbone interact. energy: -1.583 local terms energy: -110.848249 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.459 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: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -343.525357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.525357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.525357 (E_RNA) where: Base-Base interactions energy: -230.443 where: short stacking energy: -101.661 Base-Backbone interact. energy: -0.744 local terms energy: -112.338699 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -307.317273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.317273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.317273 (E_RNA) where: Base-Base interactions energy: -196.135 where: short stacking energy: -98.722 Base-Backbone interact. energy: -0.586 local terms energy: -110.595852 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -342.682674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.682674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.682674 (E_RNA) where: Base-Base interactions energy: -236.963 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.101 local terms energy: -105.618532 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -282.770569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.770569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.770569 (E_RNA) where: Base-Base interactions energy: -182.374 where: short stacking energy: -72.053 Base-Backbone interact. energy: -0.357 local terms energy: -100.039833 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -194.018362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.018362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.018362 (E_RNA) where: Base-Base interactions energy: -113.397 where: short stacking energy: -66.495 Base-Backbone interact. energy: -0.471 local terms energy: -80.150272 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -211.372503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.372503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.372503 (E_RNA) where: Base-Base interactions energy: -126.965 where: short stacking energy: -63.454 Base-Backbone interact. energy: 1.144 local terms energy: -85.551751 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -220.603014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.603014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.603014 (E_RNA) where: Base-Base interactions energy: -134.296 where: short stacking energy: -51.600 Base-Backbone interact. energy: -0.689 local terms energy: -85.617517 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -113.925535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.925535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.925535 (E_RNA) where: Base-Base interactions energy: -37.061 where: short stacking energy: -35.345 Base-Backbone interact. energy: -0.191 local terms energy: -76.673112 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -362.779456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.779456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.779456 (E_RNA) where: Base-Base interactions energy: -244.839 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.659 local terms energy: -117.281438 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -356.267640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.267640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.267640 (E_RNA) where: Base-Base interactions energy: -249.487 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.617 local terms energy: -106.163728 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -339.267610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.267610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.267610 (E_RNA) where: Base-Base interactions energy: -223.108 where: short stacking energy: -104.708 Base-Backbone interact. energy: 0.362 local terms energy: -116.521670 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -308.240061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.240061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.240061 (E_RNA) where: Base-Base interactions energy: -196.967 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.017 local terms energy: -111.256140 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -320.039360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.039360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.039360 (E_RNA) where: Base-Base interactions energy: -222.634 where: short stacking energy: -88.377 Base-Backbone interact. energy: -0.356 local terms energy: -97.049312 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -269.200246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.200246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.200246 (E_RNA) where: Base-Base interactions energy: -176.196 where: short stacking energy: -75.473 Base-Backbone interact. energy: -1.581 local terms energy: -91.422601 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -11.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -220.616603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.616603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.616603 (E_RNA) where: Base-Base interactions energy: -129.165 where: short stacking energy: -51.828 Base-Backbone interact. energy: -0.486 local terms energy: -90.965827 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -12.270 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: 122 Temperature: 1.250000 Total energy: -194.898865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.898865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.898865 (E_RNA) where: Base-Base interactions energy: -108.090 where: short stacking energy: -50.577 Base-Backbone interact. energy: -0.282 local terms energy: -86.526848 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -211.769772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.769772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.769772 (E_RNA) where: Base-Base interactions energy: -144.841 where: short stacking energy: -67.484 Base-Backbone interact. energy: -0.277 local terms energy: -66.651742 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -109.484913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.484913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.484913 (E_RNA) where: Base-Base interactions energy: -36.388 where: short stacking energy: -35.577 Base-Backbone interact. energy: -0.309 local terms energy: -72.788108 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -373.493766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.493766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.493766 (E_RNA) where: Base-Base interactions energy: -256.758 where: short stacking energy: -100.898 Base-Backbone interact. energy: -2.066 local terms energy: -114.669265 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -355.746815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.746815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.746815 (E_RNA) where: Base-Base interactions energy: -242.617 where: short stacking energy: -92.743 Base-Backbone interact. energy: -0.131 local terms energy: -112.999136 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -361.555647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.555647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.555647 (E_RNA) where: Base-Base interactions energy: -240.853 where: short stacking energy: -109.618 Base-Backbone interact. energy: -1.067 local terms energy: -119.635481 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -29.692 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: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -342.267449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.267449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.267449 (E_RNA) where: Base-Base interactions energy: -231.778 where: short stacking energy: -106.502 Base-Backbone interact. energy: 0.879 local terms energy: -111.367960 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -32.615 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -301.250545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.250545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.250545 (E_RNA) where: Base-Base interactions energy: -196.399 where: short stacking energy: -102.840 Base-Backbone interact. energy: 1.341 local terms energy: -106.192981 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -282.188855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.188855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.188855 (E_RNA) where: Base-Base interactions energy: -197.358 where: short stacking energy: -90.186 Base-Backbone interact. energy: -0.269 local terms energy: -84.561256 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -236.640563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.640563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.640563 (E_RNA) where: Base-Base interactions energy: -151.564 where: short stacking energy: -72.396 Base-Backbone interact. energy: -0.176 local terms energy: -84.900918 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -17.094 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -190.368334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.368334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.368334 (E_RNA) where: Base-Base interactions energy: -110.948 where: short stacking energy: -56.285 Base-Backbone interact. energy: -0.551 local terms energy: -78.869270 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -159.735816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.735816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.735816 (E_RNA) where: Base-Base interactions energy: -88.470 where: short stacking energy: -53.029 Base-Backbone interact. energy: -0.364 local terms energy: -70.901803 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -117.985611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.985611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.985611 (E_RNA) where: Base-Base interactions energy: -60.898 where: short stacking energy: -36.186 Base-Backbone interact. energy: 1.266 local terms energy: -58.353552 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -366.981384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.981384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.981384 (E_RNA) where: Base-Base interactions energy: -251.245 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.701 local terms energy: -115.035867 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -354.317131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.317131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.317131 (E_RNA) where: Base-Base interactions energy: -250.677 where: short stacking energy: -95.321 Base-Backbone interact. energy: -0.148 local terms energy: -103.491615 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -25.195 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -346.659711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.659711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.659711 (E_RNA) where: Base-Base interactions energy: -238.633 where: short stacking energy: -116.319 Base-Backbone interact. energy: -0.749 local terms energy: -107.278233 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -331.364095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.364095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.364095 (E_RNA) where: Base-Base interactions energy: -227.382 where: short stacking energy: -108.225 Base-Backbone interact. energy: -0.529 local terms energy: -103.452859 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -28.401 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: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -301.424698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.424698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.424698 (E_RNA) where: Base-Base interactions energy: -191.292 where: short stacking energy: -96.366 Base-Backbone interact. energy: -0.738 local terms energy: -109.394651 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -288.863823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.863823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.863823 (E_RNA) where: Base-Base interactions energy: -193.691 where: short stacking energy: -83.086 Base-Backbone interact. energy: -0.110 local terms energy: -95.062796 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -22.320 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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -236.041495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.041495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.041495 (E_RNA) where: Base-Base interactions energy: -141.561 where: short stacking energy: -74.112 Base-Backbone interact. energy: -0.205 local terms energy: -94.275402 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -194.646257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.646257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.646257 (E_RNA) where: Base-Base interactions energy: -112.597 where: short stacking energy: -46.608 Base-Backbone interact. energy: -0.679 local terms energy: -81.369810 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -8.943 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: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -175.625504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.625504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.625504 (E_RNA) where: Base-Base interactions energy: -95.813 where: short stacking energy: -43.484 Base-Backbone interact. energy: -1.682 local terms energy: -78.130597 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -109.275769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.275769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.275769 (E_RNA) where: Base-Base interactions energy: -45.659 where: short stacking energy: -23.890 Base-Backbone interact. energy: -0.847 local terms energy: -62.769491 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: 2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -369.189358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.189358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.189358 (E_RNA) where: Base-Base interactions energy: -260.753 where: short stacking energy: -103.074 Base-Backbone interact. energy: -0.569 local terms energy: -107.866701 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -353.619665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.619665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.619665 (E_RNA) where: Base-Base interactions energy: -234.246 where: short stacking energy: -111.452 Base-Backbone interact. energy: -0.412 local terms energy: -118.961671 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -358.547723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.547723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.547723 (E_RNA) where: Base-Base interactions energy: -246.327 where: short stacking energy: -99.447 Base-Backbone interact. energy: -1.822 local terms energy: -110.398329 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -344.911312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.911312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.911312 (E_RNA) where: Base-Base interactions energy: -225.201 where: short stacking energy: -105.913 Base-Backbone interact. energy: -0.042 local terms energy: -119.668881 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -33.283 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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -295.253699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.253699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.253699 (E_RNA) where: Base-Base interactions energy: -188.978 where: short stacking energy: -92.364 Base-Backbone interact. energy: -0.154 local terms energy: -106.121512 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -28.275 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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -274.621574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.621574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.621574 (E_RNA) where: Base-Base interactions energy: -184.979 where: short stacking energy: -63.893 Base-Backbone interact. energy: -0.871 local terms energy: -88.771874 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -216.321148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.321148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.321148 (E_RNA) where: Base-Base interactions energy: -126.545 where: short stacking energy: -62.367 Base-Backbone interact. energy: -2.491 local terms energy: -87.284701 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -188.187263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.187263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.187263 (E_RNA) where: Base-Base interactions energy: -109.405 where: short stacking energy: -60.259 Base-Backbone interact. energy: -0.428 local terms energy: -78.354121 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -11.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -201.429028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.429028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.429028 (E_RNA) where: Base-Base interactions energy: -107.154 where: short stacking energy: -62.639 Base-Backbone interact. energy: -0.300 local terms energy: -93.975817 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -12.547 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -139.218686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.218686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.218686 (E_RNA) where: Base-Base interactions energy: -79.104 where: short stacking energy: -42.187 Base-Backbone interact. energy: 3.893 local terms energy: -64.007622 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -365.763621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.763621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.763621 (E_RNA) where: Base-Base interactions energy: -244.299 where: short stacking energy: -113.191 Base-Backbone interact. energy: -0.238 local terms energy: -121.226001 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -356.173947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.173947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.173947 (E_RNA) where: Base-Base interactions energy: -242.553 where: short stacking energy: -98.141 Base-Backbone interact. energy: -0.753 local terms energy: -112.868307 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -353.242051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.242051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.242051 (E_RNA) where: Base-Base interactions energy: -234.364 where: short stacking energy: -93.461 Base-Backbone interact. energy: 0.109 local terms energy: -118.987108 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -29.526 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -343.898395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.898395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.898395 (E_RNA) where: Base-Base interactions energy: -233.946 where: short stacking energy: -107.542 Base-Backbone interact. energy: -0.126 local terms energy: -109.826855 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -294.699202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.699202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.699202 (E_RNA) where: Base-Base interactions energy: -198.193 where: short stacking energy: -88.881 Base-Backbone interact. energy: -1.415 local terms energy: -95.090566 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -279.496824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.496824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.496824 (E_RNA) where: Base-Base interactions energy: -175.636 where: short stacking energy: -79.486 Base-Backbone interact. energy: -0.200 local terms energy: -103.660477 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -26.342 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -219.336644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.336644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.336644 (E_RNA) where: Base-Base interactions energy: -140.480 where: short stacking energy: -70.807 Base-Backbone interact. energy: -0.131 local terms energy: -78.725429 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -12.722 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: 126 Temperature: 1.250000 Total energy: -203.425936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.425936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.425936 (E_RNA) where: Base-Base interactions energy: -129.350 where: short stacking energy: -52.680 Base-Backbone interact. energy: -0.661 local terms energy: -73.414897 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -169.483117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.483117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.483117 (E_RNA) where: Base-Base interactions energy: -87.805 where: short stacking energy: -51.312 Base-Backbone interact. energy: 0.184 local terms energy: -81.862609 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -2.703 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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -176.769809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.769809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.769809 (E_RNA) where: Base-Base interactions energy: -101.075 where: short stacking energy: -49.247 Base-Backbone interact. energy: -0.537 local terms energy: -75.157839 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -12.286 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -357.340854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.340854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.340854 (E_RNA) where: Base-Base interactions energy: -239.878 where: short stacking energy: -110.026 Base-Backbone interact. energy: -0.092 local terms energy: -117.370613 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -355.976837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.976837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.976837 (E_RNA) where: Base-Base interactions energy: -246.059 where: short stacking energy: -99.099 Base-Backbone interact. energy: -0.690 local terms energy: -109.228265 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -26.061 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: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -349.249162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.249162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.249162 (E_RNA) where: Base-Base interactions energy: -240.285 where: short stacking energy: -94.009 Base-Backbone interact. energy: -0.229 local terms energy: -108.735151 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -333.430020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.430020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.430020 (E_RNA) where: Base-Base interactions energy: -226.258 where: short stacking energy: -90.724 Base-Backbone interact. energy: -0.334 local terms energy: -106.838107 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -301.405067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.405067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.405067 (E_RNA) where: Base-Base interactions energy: -209.416 where: short stacking energy: -91.209 Base-Backbone interact. energy: -0.620 local terms energy: -91.368907 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -21.205 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: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -273.631385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.631385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.631385 (E_RNA) where: Base-Base interactions energy: -175.130 where: short stacking energy: -83.175 Base-Backbone interact. energy: -1.090 local terms energy: -97.411012 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -198.642154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.642154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.642154 (E_RNA) where: Base-Base interactions energy: -104.129 where: short stacking energy: -62.153 Base-Backbone interact. energy: -0.402 local terms energy: -94.111914 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -220.490408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.490408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.490408 (E_RNA) where: Base-Base interactions energy: -119.842 where: short stacking energy: -44.480 Base-Backbone interact. energy: -0.429 local terms energy: -100.219414 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -176.188070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.188070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.188070 (E_RNA) where: Base-Base interactions energy: -102.972 where: short stacking energy: -74.584 Base-Backbone interact. energy: 1.019 local terms energy: -74.235218 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -179.059043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.059043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.059043 (E_RNA) where: Base-Base interactions energy: -111.790 where: short stacking energy: -60.261 Base-Backbone interact. energy: -0.021 local terms energy: -67.247722 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -8.649 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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -355.350271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.350271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.350271 (E_RNA) where: Base-Base interactions energy: -250.955 where: short stacking energy: -99.319 Base-Backbone interact. energy: -0.396 local terms energy: -103.998588 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -345.378136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.378136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.378136 (E_RNA) where: Base-Base interactions energy: -231.255 where: short stacking energy: -105.344 Base-Backbone interact. energy: 1.465 local terms energy: -115.587435 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -344.469519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.469519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.469519 (E_RNA) where: Base-Base interactions energy: -230.253 where: short stacking energy: -107.786 Base-Backbone interact. energy: -0.669 local terms energy: -113.547540 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -347.381530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.381530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.381530 (E_RNA) where: Base-Base interactions energy: -235.545 where: short stacking energy: -94.872 Base-Backbone interact. energy: -1.274 local terms energy: -110.561965 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -273.716204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.716204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.716204 (E_RNA) where: Base-Base interactions energy: -165.360 where: short stacking energy: -81.180 Base-Backbone interact. energy: -0.277 local terms energy: -108.078879 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -286.819366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.819366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.819366 (E_RNA) where: Base-Base interactions energy: -191.560 where: short stacking energy: -77.275 Base-Backbone interact. energy: -1.242 local terms energy: -94.017236 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -212.153910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.153910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.153910 (E_RNA) where: Base-Base interactions energy: -123.019 where: short stacking energy: -60.358 Base-Backbone interact. energy: -0.360 local terms energy: -88.775394 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -211.632319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.632319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.632319 (E_RNA) where: Base-Base interactions energy: -134.364 where: short stacking energy: -70.624 Base-Backbone interact. energy: 1.105 local terms energy: -78.373481 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -10.849 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -176.436566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.436566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.436566 (E_RNA) where: Base-Base interactions energy: -101.058 where: short stacking energy: -54.121 Base-Backbone interact. energy: -0.883 local terms energy: -74.495428 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -148.070518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.070518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.070518 (E_RNA) where: Base-Base interactions energy: -66.443 where: short stacking energy: -39.089 Base-Backbone interact. energy: 0.327 local terms energy: -81.954931 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -369.741175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.741175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.741175 (E_RNA) where: Base-Base interactions energy: -253.170 where: short stacking energy: -104.644 Base-Backbone interact. energy: -1.240 local terms energy: -115.331390 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -18.517 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: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -342.108565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.108565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.108565 (E_RNA) where: Base-Base interactions energy: -236.006 where: short stacking energy: -98.908 Base-Backbone interact. energy: -1.066 local terms energy: -105.036526 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -28.023 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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -338.842089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.842089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.842089 (E_RNA) where: Base-Base interactions energy: -224.185 where: short stacking energy: -105.130 Base-Backbone interact. energy: -0.384 local terms energy: -114.273095 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -28.674 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: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -334.999066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.999066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.999066 (E_RNA) where: Base-Base interactions energy: -233.149 where: short stacking energy: -91.687 Base-Backbone interact. energy: -0.407 local terms energy: -101.443081 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -22.100 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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -280.644644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.644644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.644644 (E_RNA) where: Base-Base interactions energy: -187.084 where: short stacking energy: -91.728 Base-Backbone interact. energy: -0.649 local terms energy: -92.910953 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -25.835 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -283.545450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.545450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.545450 (E_RNA) where: Base-Base interactions energy: -189.072 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.567 local terms energy: -93.906175 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -19.454 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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -222.700238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.700238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.700238 (E_RNA) where: Base-Base interactions energy: -135.447 where: short stacking energy: -75.612 Base-Backbone interact. energy: -0.183 local terms energy: -87.070736 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -229.710980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.710980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.710980 (E_RNA) where: Base-Base interactions energy: -142.686 where: short stacking energy: -67.161 Base-Backbone interact. energy: -1.033 local terms energy: -85.992265 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -13.187 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: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -179.904554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.904554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.904554 (E_RNA) where: Base-Base interactions energy: -101.670 where: short stacking energy: -55.316 Base-Backbone interact. energy: 0.146 local terms energy: -78.380746 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -5.020 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -132.895801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.895801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.895801 (E_RNA) where: Base-Base interactions energy: -59.188 where: short stacking energy: -32.974 Base-Backbone interact. energy: -0.155 local terms energy: -73.552492 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -365.487910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.487910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.487910 (E_RNA) where: Base-Base interactions energy: -260.822 where: short stacking energy: -105.641 Base-Backbone interact. energy: -1.831 local terms energy: -102.835634 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -353.644183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.644183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.644183 (E_RNA) where: Base-Base interactions energy: -238.371 where: short stacking energy: -110.560 Base-Backbone interact. energy: -0.057 local terms energy: -115.216841 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -357.678082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.678082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.678082 (E_RNA) where: Base-Base interactions energy: -255.333 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.339 local terms energy: -102.006148 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -344.079997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.079997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.079997 (E_RNA) where: Base-Base interactions energy: -232.897 where: short stacking energy: -104.036 Base-Backbone interact. energy: 0.133 local terms energy: -111.315666 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -298.604736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.604736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.604736 (E_RNA) where: Base-Base interactions energy: -195.853 where: short stacking energy: -83.557 Base-Backbone interact. energy: -0.845 local terms energy: -101.906342 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -277.854594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.854594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.854594 (E_RNA) where: Base-Base interactions energy: -173.090 where: short stacking energy: -85.973 Base-Backbone interact. energy: -0.044 local terms energy: -104.720067 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -26.595 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -206.512949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.512949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.512949 (E_RNA) where: Base-Base interactions energy: -116.440 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.296 local terms energy: -89.776458 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -249.807987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.807987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.807987 (E_RNA) where: Base-Base interactions energy: -165.982 where: short stacking energy: -84.376 Base-Backbone interact. energy: -0.515 local terms energy: -83.310874 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -204.830382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.830382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.830382 (E_RNA) where: Base-Base interactions energy: -126.311 where: short stacking energy: -62.947 Base-Backbone interact. energy: 0.386 local terms energy: -78.905533 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -12.046 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -171.347037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.347037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.347037 (E_RNA) where: Base-Base interactions energy: -99.224 where: short stacking energy: -45.294 Base-Backbone interact. energy: -0.837 local terms energy: -71.285830 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -3.889 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: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -368.117796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.117796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.117796 (E_RNA) where: Base-Base interactions energy: -245.534 where: short stacking energy: -103.271 Base-Backbone interact. energy: -0.185 local terms energy: -122.398888 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -27.691 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: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -365.523727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.523727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.523727 (E_RNA) where: Base-Base interactions energy: -257.558 where: short stacking energy: -103.378 Base-Backbone interact. energy: -0.613 local terms energy: -107.352642 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -339.848855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.848855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.848855 (E_RNA) where: Base-Base interactions energy: -233.069 where: short stacking energy: -98.785 Base-Backbone interact. energy: -0.035 local terms energy: -106.745004 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -348.783334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.783334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.783334 (E_RNA) where: Base-Base interactions energy: -229.403 where: short stacking energy: -111.648 Base-Backbone interact. energy: -0.015 local terms energy: -119.365628 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -293.783156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.783156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.783156 (E_RNA) where: Base-Base interactions energy: -198.301 where: short stacking energy: -79.692 Base-Backbone interact. energy: -0.273 local terms energy: -95.209350 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -284.840591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.840591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.840591 (E_RNA) where: Base-Base interactions energy: -181.403 where: short stacking energy: -78.658 Base-Backbone interact. energy: -0.038 local terms energy: -103.399771 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -26.353 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: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -229.495553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.495553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.495553 (E_RNA) where: Base-Base interactions energy: -137.154 where: short stacking energy: -78.509 Base-Backbone interact. energy: -0.069 local terms energy: -92.273005 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -228.257473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.257473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.257473 (E_RNA) where: Base-Base interactions energy: -148.932 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.168 local terms energy: -79.157567 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -12.105 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: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -203.241041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.241041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.241041 (E_RNA) where: Base-Base interactions energy: -132.724 where: short stacking energy: -57.038 Base-Backbone interact. energy: 1.351 local terms energy: -71.867198 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -117.127256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.127256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.127256 (E_RNA) where: Base-Base interactions energy: -51.625 where: short stacking energy: -51.625 Base-Backbone interact. energy: -0.021 local terms energy: -65.481085 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -12.891 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: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -366.952988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.952988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.952988 (E_RNA) where: Base-Base interactions energy: -255.020 where: short stacking energy: -104.312 Base-Backbone interact. energy: -0.833 local terms energy: -111.099275 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -360.283850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.283850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.283850 (E_RNA) where: Base-Base interactions energy: -244.337 where: short stacking energy: -96.749 Base-Backbone interact. energy: -0.348 local terms energy: -115.598725 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -333.896590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.896590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.896590 (E_RNA) where: Base-Base interactions energy: -227.737 where: short stacking energy: -104.158 Base-Backbone interact. energy: -0.046 local terms energy: -106.113354 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -338.127155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.127155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.127155 (E_RNA) where: Base-Base interactions energy: -234.906 where: short stacking energy: -110.879 Base-Backbone interact. energy: -0.173 local terms energy: -103.048521 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -27.367 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: 132 Temperature: 1.100000 Total energy: -268.201317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.201317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.201317 (E_RNA) where: Base-Base interactions energy: -172.298 where: short stacking energy: -78.985 Base-Backbone interact. energy: -0.306 local terms energy: -95.597281 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -17.965 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: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -294.454040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.454040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.454040 (E_RNA) where: Base-Base interactions energy: -205.745 where: short stacking energy: -86.322 Base-Backbone interact. energy: 0.296 local terms energy: -89.005603 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -16.755 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: 132 Temperature: 1.200000 Total energy: -250.373286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.373286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.373286 (E_RNA) where: Base-Base interactions energy: -147.664 where: short stacking energy: -76.837 Base-Backbone interact. energy: -0.489 local terms energy: -102.220877 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -228.873963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.873963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.873963 (E_RNA) where: Base-Base interactions energy: -140.671 where: short stacking energy: -59.940 Base-Backbone interact. energy: -0.734 local terms energy: -87.469306 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -12.335 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: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -115.078120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.078120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.078120 (E_RNA) where: Base-Base interactions energy: -44.844 where: short stacking energy: -44.844 Base-Backbone interact. energy: -0.234 local terms energy: -69.999580 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -0.977 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -174.293662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.293662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.293662 (E_RNA) where: Base-Base interactions energy: -95.723 where: short stacking energy: -37.848 Base-Backbone interact. energy: -0.204 local terms energy: -78.366668 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -364.397555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.397555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.397555 (E_RNA) where: Base-Base interactions energy: -250.261 where: short stacking energy: -103.584 Base-Backbone interact. energy: -0.329 local terms energy: -113.807823 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -357.117539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.117539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.117539 (E_RNA) where: Base-Base interactions energy: -240.965 where: short stacking energy: -113.395 Base-Backbone interact. energy: -0.059 local terms energy: -116.094131 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -358.466888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.466888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.466888 (E_RNA) where: Base-Base interactions energy: -251.494 where: short stacking energy: -101.900 Base-Backbone interact. energy: -0.332 local terms energy: -106.640963 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -337.923551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.923551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.923551 (E_RNA) where: Base-Base interactions energy: -225.987 where: short stacking energy: -104.508 Base-Backbone interact. energy: -0.219 local terms energy: -111.718017 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -30.367 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: 133 Temperature: 1.100000 Total energy: -285.553435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.553435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.553435 (E_RNA) where: Base-Base interactions energy: -182.694 where: short stacking energy: -93.011 Base-Backbone interact. energy: -0.234 local terms energy: -102.625189 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -20.289 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: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -266.781425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.781425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.781425 (E_RNA) where: Base-Base interactions energy: -167.293 where: short stacking energy: -88.127 Base-Backbone interact. energy: 0.022 local terms energy: -99.509593 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -24.195 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: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -286.598699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.598699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.598699 (E_RNA) where: Base-Base interactions energy: -195.523 where: short stacking energy: -68.404 Base-Backbone interact. energy: 0.150 local terms energy: -91.226011 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -229.481301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.481301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.481301 (E_RNA) where: Base-Base interactions energy: -138.621 where: short stacking energy: -61.535 Base-Backbone interact. energy: -0.165 local terms energy: -90.694913 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -126.050264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.050264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.050264 (E_RNA) where: Base-Base interactions energy: -50.235 where: short stacking energy: -50.235 Base-Backbone interact. energy: -0.316 local terms energy: -75.499149 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -161.970594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.970594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.970594 (E_RNA) where: Base-Base interactions energy: -85.114 where: short stacking energy: -43.750 Base-Backbone interact. energy: -0.177 local terms energy: -76.679314 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: 1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -375.640758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.640758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.640758 (E_RNA) where: Base-Base interactions energy: -257.294 where: short stacking energy: -101.817 Base-Backbone interact. energy: -0.936 local terms energy: -117.411017 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -21.220 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -349.184241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.184241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.184241 (E_RNA) where: Base-Base interactions energy: -241.905 where: short stacking energy: -93.106 Base-Backbone interact. energy: -0.176 local terms energy: -107.103496 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -366.685380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.685380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.685380 (E_RNA) where: Base-Base interactions energy: -254.253 where: short stacking energy: -95.625 Base-Backbone interact. energy: -1.416 local terms energy: -111.016466 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -29.531 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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -347.165035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.165035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.165035 (E_RNA) where: Base-Base interactions energy: -235.613 where: short stacking energy: -105.895 Base-Backbone interact. energy: -1.871 local terms energy: -109.680730 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -33.490 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: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -290.040908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.040908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.040908 (E_RNA) where: Base-Base interactions energy: -181.300 where: short stacking energy: -103.182 Base-Backbone interact. energy: -0.001 local terms energy: -108.740116 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -31.062 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: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -281.838949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.838949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.838949 (E_RNA) where: Base-Base interactions energy: -185.624 where: short stacking energy: -91.334 Base-Backbone interact. energy: -0.161 local terms energy: -96.053788 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -26.420 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -290.937576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.937576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.937576 (E_RNA) where: Base-Base interactions energy: -190.961 where: short stacking energy: -84.153 Base-Backbone interact. energy: -0.312 local terms energy: -99.664160 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -213.530023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.530023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.530023 (E_RNA) where: Base-Base interactions energy: -129.919 where: short stacking energy: -62.465 Base-Backbone interact. energy: 0.623 local terms energy: -84.234128 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -176.989485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.989485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.989485 (E_RNA) where: Base-Base interactions energy: -93.712 where: short stacking energy: -45.914 Base-Backbone interact. energy: -0.695 local terms energy: -82.582400 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -112.908067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.908067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.908067 (E_RNA) where: Base-Base interactions energy: -50.034 where: short stacking energy: -45.332 Base-Backbone interact. energy: -0.435 local terms energy: -62.439488 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -367.563032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.563032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.563032 (E_RNA) where: Base-Base interactions energy: -253.939 where: short stacking energy: -102.482 Base-Backbone interact. energy: -0.432 local terms energy: -113.192969 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -28.387 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -362.044888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.044888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.044888 (E_RNA) where: Base-Base interactions energy: -247.324 where: short stacking energy: -101.476 Base-Backbone interact. energy: -0.496 local terms energy: -114.225024 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -346.484036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.484036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.484036 (E_RNA) where: Base-Base interactions energy: -228.289 where: short stacking energy: -100.087 Base-Backbone interact. energy: -1.235 local terms energy: -116.960274 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -340.923016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.923016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.923016 (E_RNA) where: Base-Base interactions energy: -236.082 where: short stacking energy: -102.462 Base-Backbone interact. energy: -0.159 local terms energy: -104.682605 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -320.261021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.261021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.261021 (E_RNA) where: Base-Base interactions energy: -205.632 where: short stacking energy: -101.248 Base-Backbone interact. energy: -0.072 local terms energy: -114.556734 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -11.716 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: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -282.909918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.909918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.909918 (E_RNA) where: Base-Base interactions energy: -196.994 where: short stacking energy: -81.950 Base-Backbone interact. energy: -0.328 local terms energy: -85.587264 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -19.195 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: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -262.667866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.667866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.667866 (E_RNA) where: Base-Base interactions energy: -165.211 where: short stacking energy: -87.149 Base-Backbone interact. energy: -0.356 local terms energy: -97.101426 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -222.870710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.870710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.870710 (E_RNA) where: Base-Base interactions energy: -128.944 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.326 local terms energy: -93.600921 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -172.415600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.415600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.415600 (E_RNA) where: Base-Base interactions energy: -85.764 where: short stacking energy: -50.952 Base-Backbone interact. energy: -0.139 local terms energy: -86.512871 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -11.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -120.898767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.898767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.898767 (E_RNA) where: Base-Base interactions energy: -52.042 where: short stacking energy: -45.369 Base-Backbone interact. energy: -0.302 local terms energy: -68.554743 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -374.825327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.825327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.825327 (E_RNA) where: Base-Base interactions energy: -247.684 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.656 local terms energy: -126.485392 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -29.386 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -363.153686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.153686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.153686 (E_RNA) where: Base-Base interactions energy: -248.442 where: short stacking energy: -96.789 Base-Backbone interact. energy: -0.306 local terms energy: -114.405108 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -344.914868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.914868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.914868 (E_RNA) where: Base-Base interactions energy: -238.605 where: short stacking energy: -109.795 Base-Backbone interact. energy: -0.239 local terms energy: -106.071052 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -323.575935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.575935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.575935 (E_RNA) where: Base-Base interactions energy: -208.943 where: short stacking energy: -89.928 Base-Backbone interact. energy: -1.230 local terms energy: -113.402196 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -322.584808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.584808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.584808 (E_RNA) where: Base-Base interactions energy: -202.998 where: short stacking energy: -109.500 Base-Backbone interact. energy: -0.069 local terms energy: -119.517071 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -273.030598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.030598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.030598 (E_RNA) where: Base-Base interactions energy: -185.995 where: short stacking energy: -80.407 Base-Backbone interact. energy: -0.126 local terms energy: -86.909578 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -12.850 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: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -262.246922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.246922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.246922 (E_RNA) where: Base-Base interactions energy: -164.497 where: short stacking energy: -70.102 Base-Backbone interact. energy: -0.719 local terms energy: -97.031093 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -216.021291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.021291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.021291 (E_RNA) where: Base-Base interactions energy: -130.876 where: short stacking energy: -68.015 Base-Backbone interact. energy: -1.101 local terms energy: -84.043948 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -8.091 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: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -174.450215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.450215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.450215 (E_RNA) where: Base-Base interactions energy: -93.081 where: short stacking energy: -53.406 Base-Backbone interact. energy: -0.090 local terms energy: -81.279454 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -126.622238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.622238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.622238 (E_RNA) where: Base-Base interactions energy: -55.956 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.337 local terms energy: -70.329648 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -372.061261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.061261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.061261 (E_RNA) where: Base-Base interactions energy: -254.958 where: short stacking energy: -107.773 Base-Backbone interact. energy: -0.492 local terms energy: -116.611091 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -365.181429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.181429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.181429 (E_RNA) where: Base-Base interactions energy: -250.957 where: short stacking energy: -96.039 Base-Backbone interact. energy: -0.179 local terms energy: -114.044807 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -25.358 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: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -344.468269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.468269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.468269 (E_RNA) where: Base-Base interactions energy: -237.302 where: short stacking energy: -97.743 Base-Backbone interact. energy: -0.283 local terms energy: -106.882880 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -346.522699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.522699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.522699 (E_RNA) where: Base-Base interactions energy: -233.950 where: short stacking energy: -102.773 Base-Backbone interact. energy: -0.382 local terms energy: -112.190997 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -299.496897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.496897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.496897 (E_RNA) where: Base-Base interactions energy: -192.672 where: short stacking energy: -100.978 Base-Backbone interact. energy: -0.059 local terms energy: -106.765814 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -281.580885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.580885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.580885 (E_RNA) where: Base-Base interactions energy: -181.383 where: short stacking energy: -93.424 Base-Backbone interact. energy: 0.271 local terms energy: -100.468856 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -27.587 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -277.569727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.569727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.569727 (E_RNA) where: Base-Base interactions energy: -180.163 where: short stacking energy: -70.502 Base-Backbone interact. energy: -0.382 local terms energy: -97.024971 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -190.624753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.624753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.624753 (E_RNA) where: Base-Base interactions energy: -101.950 where: short stacking energy: -64.090 Base-Backbone interact. energy: -0.158 local terms energy: -88.516322 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -15.848 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -188.971391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.971391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.971391 (E_RNA) where: Base-Base interactions energy: -110.085 where: short stacking energy: -55.687 Base-Backbone interact. energy: -0.171 local terms energy: -78.714924 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -10.962 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -100.384974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.384974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.384974 (E_RNA) where: Base-Base interactions energy: -23.471 where: short stacking energy: -24.271 Base-Backbone interact. energy: -0.284 local terms energy: -76.629783 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -371.593508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.593508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.593508 (E_RNA) where: Base-Base interactions energy: -260.741 where: short stacking energy: -100.499 Base-Backbone interact. energy: 0.174 local terms energy: -111.025734 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -365.959056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.959056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.959056 (E_RNA) where: Base-Base interactions energy: -251.607 where: short stacking energy: -96.045 Base-Backbone interact. energy: -1.094 local terms energy: -113.257956 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -333.998576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.998576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.998576 (E_RNA) where: Base-Base interactions energy: -238.028 where: short stacking energy: -97.680 Base-Backbone interact. energy: -1.056 local terms energy: -94.915079 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -17.062 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: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -339.190288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.190288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.190288 (E_RNA) where: Base-Base interactions energy: -223.818 where: short stacking energy: -97.861 Base-Backbone interact. energy: -0.411 local terms energy: -114.961649 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -274.534052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.534052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.534052 (E_RNA) where: Base-Base interactions energy: -171.273 where: short stacking energy: -82.042 Base-Backbone interact. energy: -0.058 local terms energy: -103.202388 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -266.794269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.794269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.794269 (E_RNA) where: Base-Base interactions energy: -159.371 where: short stacking energy: -86.903 Base-Backbone interact. energy: -0.515 local terms energy: -106.907589 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -26.105 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -315.106697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.106697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.106697 (E_RNA) where: Base-Base interactions energy: -216.309 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.945 local terms energy: -97.852737 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -205.547902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.547902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.547902 (E_RNA) where: Base-Base interactions energy: -115.799 where: short stacking energy: -73.770 Base-Backbone interact. energy: 0.394 local terms energy: -90.142215 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -18.277 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -117.851207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.851207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.851207 (E_RNA) where: Base-Base interactions energy: -39.421 where: short stacking energy: -39.421 Base-Backbone interact. energy: 0.818 local terms energy: -79.247740 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -0.668 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: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -197.576805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.576805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.576805 (E_RNA) where: Base-Base interactions energy: -108.714 where: short stacking energy: -59.106 Base-Backbone interact. energy: -0.043 local terms energy: -88.819359 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -22.896 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: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -359.690297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.690297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.690297 (E_RNA) where: Base-Base interactions energy: -251.824 where: short stacking energy: -96.407 Base-Backbone interact. energy: -0.326 local terms energy: -107.540299 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -362.066871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.066871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.066871 (E_RNA) where: Base-Base interactions energy: -250.121 where: short stacking energy: -96.166 Base-Backbone interact. energy: -0.782 local terms energy: -111.163596 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -27.974 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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -335.437746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.437746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.437746 (E_RNA) where: Base-Base interactions energy: -221.893 where: short stacking energy: -93.882 Base-Backbone interact. energy: -1.098 local terms energy: -112.446509 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -290.659772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.659772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.659772 (E_RNA) where: Base-Base interactions energy: -187.165 where: short stacking energy: -97.420 Base-Backbone interact. energy: -0.249 local terms energy: -103.245871 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -323.237478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.237478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.237478 (E_RNA) where: Base-Base interactions energy: -222.836 where: short stacking energy: -103.239 Base-Backbone interact. energy: -1.836 local terms energy: -98.565306 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -23.649 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -311.147983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.147983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.147983 (E_RNA) where: Base-Base interactions energy: -204.603 where: short stacking energy: -83.500 Base-Backbone interact. energy: -0.496 local terms energy: -106.048387 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -253.680259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.680259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.680259 (E_RNA) where: Base-Base interactions energy: -151.600 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.675 local terms energy: -101.405338 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -158.644092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.644092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.644092 (E_RNA) where: Base-Base interactions energy: -90.403 where: short stacking energy: -49.532 Base-Backbone interact. energy: -0.496 local terms energy: -67.745209 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -177.863416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.863416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.863416 (E_RNA) where: Base-Base interactions energy: -94.004 where: short stacking energy: -49.662 Base-Backbone interact. energy: -0.369 local terms energy: -83.490248 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -13.248 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: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -201.860545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.860545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.860545 (E_RNA) where: Base-Base interactions energy: -122.471 where: short stacking energy: -52.337 Base-Backbone interact. energy: -0.369 local terms energy: -79.020651 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -377.701984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.701984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.701984 (E_RNA) where: Base-Base interactions energy: -262.354 where: short stacking energy: -113.122 Base-Backbone interact. energy: -1.361 local terms energy: -113.987571 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -30.045 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: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -360.585708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.585708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.585708 (E_RNA) where: Base-Base interactions energy: -254.339 where: short stacking energy: -104.263 Base-Backbone interact. energy: 2.141 local terms energy: -108.387113 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -346.387588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.387588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.387588 (E_RNA) where: Base-Base interactions energy: -232.125 where: short stacking energy: -110.637 Base-Backbone interact. energy: -0.471 local terms energy: -113.792338 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -31.194 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -294.054252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.054252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.054252 (E_RNA) where: Base-Base interactions energy: -186.176 where: short stacking energy: -94.257 Base-Backbone interact. energy: -0.876 local terms energy: -107.002640 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -30.991 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: 140 Temperature: 1.100000 Total energy: -302.698341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.698341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.698341 (E_RNA) where: Base-Base interactions energy: -216.078 where: short stacking energy: -88.445 Base-Backbone interact. energy: -0.528 local terms energy: -86.092150 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -18.364 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: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -319.972249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.972249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.972249 (E_RNA) where: Base-Base interactions energy: -228.543 where: short stacking energy: -83.243 Base-Backbone interact. energy: -0.569 local terms energy: -90.860645 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -224.088021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.088021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.088021 (E_RNA) where: Base-Base interactions energy: -140.613 where: short stacking energy: -75.428 Base-Backbone interact. energy: -0.105 local terms energy: -83.369692 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -148.937170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.937170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.937170 (E_RNA) where: Base-Base interactions energy: -73.730 where: short stacking energy: -47.050 Base-Backbone interact. energy: -0.499 local terms energy: -74.708315 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -206.595822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.595822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.595822 (E_RNA) where: Base-Base interactions energy: -119.405 where: short stacking energy: -56.459 Base-Backbone interact. energy: -0.492 local terms energy: -86.699157 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -127.378379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.378379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.378379 (E_RNA) where: Base-Base interactions energy: -59.310 where: short stacking energy: -34.337 Base-Backbone interact. energy: -0.621 local terms energy: -67.447583 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -368.229762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.229762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.229762 (E_RNA) where: Base-Base interactions energy: -252.266 where: short stacking energy: -97.917 Base-Backbone interact. energy: -1.649 local terms energy: -114.315734 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -356.654279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.654279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.654279 (E_RNA) where: Base-Base interactions energy: -249.434 where: short stacking energy: -94.825 Base-Backbone interact. energy: -0.404 local terms energy: -106.816460 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -349.239496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.239496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.239496 (E_RNA) where: Base-Base interactions energy: -226.119 where: short stacking energy: -104.194 Base-Backbone interact. energy: 0.179 local terms energy: -123.299036 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -32.068 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: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -302.071448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.071448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.071448 (E_RNA) where: Base-Base interactions energy: -196.886 where: short stacking energy: -94.802 Base-Backbone interact. energy: 0.762 local terms energy: -105.947044 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -304.992917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.992917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.992917 (E_RNA) where: Base-Base interactions energy: -207.967 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.286 local terms energy: -96.739297 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -302.915467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.915467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.915467 (E_RNA) where: Base-Base interactions energy: -207.061 where: short stacking energy: -85.295 Base-Backbone interact. energy: 0.775 local terms energy: -96.630087 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -248.912284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.912284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.912284 (E_RNA) where: Base-Base interactions energy: -155.786 where: short stacking energy: -82.540 Base-Backbone interact. energy: -0.064 local terms energy: -93.062146 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -231.793982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.793982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.793982 (E_RNA) where: Base-Base interactions energy: -150.652 where: short stacking energy: -77.348 Base-Backbone interact. energy: -0.182 local terms energy: -80.959317 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -161.691762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.691762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.691762 (E_RNA) where: Base-Base interactions energy: -76.575 where: short stacking energy: -45.822 Base-Backbone interact. energy: -0.147 local terms energy: -84.968989 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -6.448 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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -125.210226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.210226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.210226 (E_RNA) where: Base-Base interactions energy: -49.345 where: short stacking energy: -41.596 Base-Backbone interact. energy: -0.236 local terms energy: -75.629466 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -376.313908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.313908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.313908 (E_RNA) where: Base-Base interactions energy: -257.594 where: short stacking energy: -102.775 Base-Backbone interact. energy: -0.597 local terms energy: -118.122378 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -356.370371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.370371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.370371 (E_RNA) where: Base-Base interactions energy: -250.042 where: short stacking energy: -101.000 Base-Backbone interact. energy: -1.792 local terms energy: -104.536953 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -28.616 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: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -340.784519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.784519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.784519 (E_RNA) where: Base-Base interactions energy: -222.924 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.045 local terms energy: -117.815263 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -28.887 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -307.970121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.970121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.970121 (E_RNA) where: Base-Base interactions energy: -192.214 where: short stacking energy: -95.416 Base-Backbone interact. energy: -0.296 local terms energy: -115.459416 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -317.849379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.849379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.849379 (E_RNA) where: Base-Base interactions energy: -205.780 where: short stacking energy: -83.863 Base-Backbone interact. energy: 0.188 local terms energy: -112.256954 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -311.730105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.730105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.730105 (E_RNA) where: Base-Base interactions energy: -215.489 where: short stacking energy: -89.919 Base-Backbone interact. energy: -0.167 local terms energy: -96.074437 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -224.378510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.378510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.378510 (E_RNA) where: Base-Base interactions energy: -132.900 where: short stacking energy: -67.646 Base-Backbone interact. energy: -0.277 local terms energy: -91.201195 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -12.912 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: 142 Temperature: 1.250000 Total energy: -224.707205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.707205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.707205 (E_RNA) where: Base-Base interactions energy: -126.708 where: short stacking energy: -66.521 Base-Backbone interact. energy: -0.304 local terms energy: -97.695551 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -136.109817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.109817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.109817 (E_RNA) where: Base-Base interactions energy: -56.511 where: short stacking energy: -56.511 Base-Backbone interact. energy: -0.225 local terms energy: -79.373490 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -154.299741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.299741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.299741 (E_RNA) where: Base-Base interactions energy: -85.049 where: short stacking energy: -44.065 Base-Backbone interact. energy: 1.122 local terms energy: -70.372274 where: bonds (distance) C4'-P energy: -8.781 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -373.468514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.468514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.468514 (E_RNA) where: Base-Base interactions energy: -252.060 where: short stacking energy: -105.606 Base-Backbone interact. energy: -0.205 local terms energy: -121.203708 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -32.083 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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -360.226287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.226287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.226287 (E_RNA) where: Base-Base interactions energy: -250.699 where: short stacking energy: -103.769 Base-Backbone interact. energy: -0.260 local terms energy: -109.267229 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -335.243152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.243152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.243152 (E_RNA) where: Base-Base interactions energy: -220.259 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.090 local terms energy: -114.893658 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -29.542 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: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -331.262311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.262311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.262311 (E_RNA) where: Base-Base interactions energy: -231.655 where: short stacking energy: -99.547 Base-Backbone interact. energy: -1.105 local terms energy: -98.502314 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -285.903797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.903797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.903797 (E_RNA) where: Base-Base interactions energy: -189.766 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.382 local terms energy: -95.755930 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -23.725 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -314.054986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.054986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.054986 (E_RNA) where: Base-Base interactions energy: -210.219 where: short stacking energy: -90.447 Base-Backbone interact. energy: -0.671 local terms energy: -103.165095 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -209.762915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.762915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.762915 (E_RNA) where: Base-Base interactions energy: -123.491 where: short stacking energy: -63.111 Base-Backbone interact. energy: -0.177 local terms energy: -86.094281 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -224.886199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.886199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.886199 (E_RNA) where: Base-Base interactions energy: -130.485 where: short stacking energy: -62.107 Base-Backbone interact. energy: -0.290 local terms energy: -94.112042 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -117.298824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.298824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.298824 (E_RNA) where: Base-Base interactions energy: -45.961 where: short stacking energy: -41.008 Base-Backbone interact. energy: 0.148 local terms energy: -71.485393 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -118.217605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.217605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.217605 (E_RNA) where: Base-Base interactions energy: -47.171 where: short stacking energy: -43.077 Base-Backbone interact. energy: -0.131 local terms energy: -70.915224 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -369.861810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.861810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.861810 (E_RNA) where: Base-Base interactions energy: -250.807 where: short stacking energy: -103.122 Base-Backbone interact. energy: -1.002 local terms energy: -118.052213 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -366.503951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.503951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.503951 (E_RNA) where: Base-Base interactions energy: -249.595 where: short stacking energy: -95.797 Base-Backbone interact. energy: -2.913 local terms energy: -113.996485 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -338.387498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.387498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.387498 (E_RNA) where: Base-Base interactions energy: -230.300 where: short stacking energy: -100.835 Base-Backbone interact. energy: -0.097 local terms energy: -107.989780 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -336.099893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.099893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.099893 (E_RNA) where: Base-Base interactions energy: -219.840 where: short stacking energy: -105.206 Base-Backbone interact. energy: -1.779 local terms energy: -114.480946 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -316.767753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.767753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.767753 (E_RNA) where: Base-Base interactions energy: -213.969 where: short stacking energy: -89.851 Base-Backbone interact. energy: 0.593 local terms energy: -103.392164 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -288.469752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.469752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.469752 (E_RNA) where: Base-Base interactions energy: -188.302 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.182 local terms energy: -99.986208 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -242.696652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.696652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.696652 (E_RNA) where: Base-Base interactions energy: -160.088 where: short stacking energy: -60.676 Base-Backbone interact. energy: -0.392 local terms energy: -82.216168 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -228.211778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.211778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.211778 (E_RNA) where: Base-Base interactions energy: -144.590 where: short stacking energy: -64.900 Base-Backbone interact. energy: -0.436 local terms energy: -83.185728 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -136.599648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.599648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.599648 (E_RNA) where: Base-Base interactions energy: -46.221 where: short stacking energy: -43.115 Base-Backbone interact. energy: -0.215 local terms energy: -90.163441 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -13.580 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: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -117.220792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.220792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.220792 (E_RNA) where: Base-Base interactions energy: -42.771 where: short stacking energy: -42.771 Base-Backbone interact. energy: -0.951 local terms energy: -73.497835 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -370.869913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.869913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.869913 (E_RNA) where: Base-Base interactions energy: -259.354 where: short stacking energy: -103.231 Base-Backbone interact. energy: -0.488 local terms energy: -111.028307 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -361.841922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.841922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.841922 (E_RNA) where: Base-Base interactions energy: -251.652 where: short stacking energy: -103.614 Base-Backbone interact. energy: -1.167 local terms energy: -109.023208 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -352.413970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.413970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.413970 (E_RNA) where: Base-Base interactions energy: -239.282 where: short stacking energy: -106.548 Base-Backbone interact. energy: -0.251 local terms energy: -112.880998 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -328.727047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.727047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.727047 (E_RNA) where: Base-Base interactions energy: -216.359 where: short stacking energy: -87.187 Base-Backbone interact. energy: -0.200 local terms energy: -112.168325 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -26.893 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -324.097240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.097240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.097240 (E_RNA) where: Base-Base interactions energy: -219.747 where: short stacking energy: -94.967 Base-Backbone interact. energy: 0.924 local terms energy: -105.274807 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -23.894 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: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -278.136741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.136741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.136741 (E_RNA) where: Base-Base interactions energy: -175.348 where: short stacking energy: -78.459 Base-Backbone interact. energy: -0.083 local terms energy: -102.705420 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -240.700724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.700724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.700724 (E_RNA) where: Base-Base interactions energy: -155.664 where: short stacking energy: -69.290 Base-Backbone interact. energy: -0.168 local terms energy: -84.868219 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -12.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -206.386440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.386440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.386440 (E_RNA) where: Base-Base interactions energy: -117.320 where: short stacking energy: -52.877 Base-Backbone interact. energy: -0.514 local terms energy: -88.552435 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -140.484317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.484317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.484317 (E_RNA) where: Base-Base interactions energy: -58.787 where: short stacking energy: -58.787 Base-Backbone interact. energy: 1.504 local terms energy: -83.201544 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -110.533004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.533004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.533004 (E_RNA) where: Base-Base interactions energy: -45.592 where: short stacking energy: -41.014 Base-Backbone interact. energy: -0.281 local terms energy: -64.660066 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: 1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -368.365374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.365374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.365374 (E_RNA) where: Base-Base interactions energy: -251.541 where: short stacking energy: -105.656 Base-Backbone interact. energy: -0.233 local terms energy: -116.591648 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -360.472810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.472810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.472810 (E_RNA) where: Base-Base interactions energy: -252.589 where: short stacking energy: -98.196 Base-Backbone interact. energy: -0.317 local terms energy: -107.566967 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -354.919817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.919817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.919817 (E_RNA) where: Base-Base interactions energy: -236.796 where: short stacking energy: -102.791 Base-Backbone interact. energy: -0.197 local terms energy: -117.926993 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -334.348982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.348982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.348982 (E_RNA) where: Base-Base interactions energy: -227.837 where: short stacking energy: -102.897 Base-Backbone interact. energy: 1.151 local terms energy: -107.662432 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -334.102903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.102903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.102903 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -96.922 Base-Backbone interact. energy: -0.143 local terms energy: -105.482501 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -27.575 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -283.240537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.240537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.240537 (E_RNA) where: Base-Base interactions energy: -183.441 where: short stacking energy: -85.654 Base-Backbone interact. energy: -0.193 local terms energy: -99.605921 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -227.380511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.380511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.380511 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -63.783 Base-Backbone interact. energy: -0.290 local terms energy: -85.497093 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -12.979 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: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -210.195497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.195497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.195497 (E_RNA) where: Base-Base interactions energy: -120.634 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.035 local terms energy: -89.525756 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -124.864064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.864064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.864064 (E_RNA) where: Base-Base interactions energy: -59.611 where: short stacking energy: -46.152 Base-Backbone interact. energy: -0.135 local terms energy: -65.117967 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -113.108956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.108956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.108956 (E_RNA) where: Base-Base interactions energy: -33.764 where: short stacking energy: -33.446 Base-Backbone interact. energy: 0.322 local terms energy: -79.667263 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: 1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -380.271055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.271055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.271055 (E_RNA) where: Base-Base interactions energy: -258.242 where: short stacking energy: -107.005 Base-Backbone interact. energy: -0.334 local terms energy: -121.695605 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -361.617423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.617423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.617423 (E_RNA) where: Base-Base interactions energy: -239.817 where: short stacking energy: -112.566 Base-Backbone interact. energy: -0.642 local terms energy: -121.158643 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -30.629 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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -356.445025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.445025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.445025 (E_RNA) where: Base-Base interactions energy: -249.383 where: short stacking energy: -98.406 Base-Backbone interact. energy: -0.304 local terms energy: -106.758069 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -332.245868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.245868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.245868 (E_RNA) where: Base-Base interactions energy: -220.017 where: short stacking energy: -103.718 Base-Backbone interact. energy: -1.142 local terms energy: -111.086743 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -320.893704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.893704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.893704 (E_RNA) where: Base-Base interactions energy: -222.095 where: short stacking energy: -92.747 Base-Backbone interact. energy: 0.658 local terms energy: -99.456261 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -22.125 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -276.341828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.341828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.341828 (E_RNA) where: Base-Base interactions energy: -178.009 where: short stacking energy: -83.240 Base-Backbone interact. energy: 0.999 local terms energy: -99.332132 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -231.032160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.032160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.032160 (E_RNA) where: Base-Base interactions energy: -141.671 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.217 local terms energy: -89.144759 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -18.062 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -240.770576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.770576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.770576 (E_RNA) where: Base-Base interactions energy: -157.350 where: short stacking energy: -61.402 Base-Backbone interact. energy: -0.333 local terms energy: -83.087792 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -115.040925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.040925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.040925 (E_RNA) where: Base-Base interactions energy: -59.011 where: short stacking energy: -45.007 Base-Backbone interact. energy: -0.406 local terms energy: -55.623538 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -3.936 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -121.991832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.991832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.991832 (E_RNA) where: Base-Base interactions energy: -47.179 where: short stacking energy: -21.796 Base-Backbone interact. energy: -1.605 local terms energy: -73.207492 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -371.532016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.532016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.532016 (E_RNA) where: Base-Base interactions energy: -260.016 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.240 local terms energy: -111.275971 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -348.249462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.249462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.249462 (E_RNA) where: Base-Base interactions energy: -237.167 where: short stacking energy: -112.760 Base-Backbone interact. energy: -0.171 local terms energy: -110.911514 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -28.952 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -354.305426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.305426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.305426 (E_RNA) where: Base-Base interactions energy: -247.156 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.544 local terms energy: -106.605654 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -344.517397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.517397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.517397 (E_RNA) where: Base-Base interactions energy: -230.149 where: short stacking energy: -102.049 Base-Backbone interact. energy: -0.275 local terms energy: -114.093533 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -30.354 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -330.880385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.880385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.880385 (E_RNA) where: Base-Base interactions energy: -226.572 where: short stacking energy: -98.541 Base-Backbone interact. energy: -0.213 local terms energy: -104.095473 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -269.367335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.367335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.367335 (E_RNA) where: Base-Base interactions energy: -168.005 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.809 local terms energy: -100.552962 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -19.283 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: 148 Temperature: 1.200000 Total energy: -241.737012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.737012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.737012 (E_RNA) where: Base-Base interactions energy: -150.693 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.402 local terms energy: -90.642352 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -302.168038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.168038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.168038 (E_RNA) where: Base-Base interactions energy: -200.532 where: short stacking energy: -88.796 Base-Backbone interact. energy: -0.524 local terms energy: -101.112283 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -22.604 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: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -120.160518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.160518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.160518 (E_RNA) where: Base-Base interactions energy: -54.153 where: short stacking energy: -46.466 Base-Backbone interact. energy: -0.544 local terms energy: -65.463350 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: 0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -113.201284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.201284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.201284 (E_RNA) where: Base-Base interactions energy: -40.163 where: short stacking energy: -40.163 Base-Backbone interact. energy: -0.110 local terms energy: -72.929044 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -366.791743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.791743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.791743 (E_RNA) where: Base-Base interactions energy: -246.395 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.323 local terms energy: -120.073747 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -360.373734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.373734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.373734 (E_RNA) where: Base-Base interactions energy: -249.646 where: short stacking energy: -98.201 Base-Backbone interact. energy: -0.090 local terms energy: -110.638184 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -15.409 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: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -335.870932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.870932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.870932 (E_RNA) where: Base-Base interactions energy: -222.656 where: short stacking energy: -95.711 Base-Backbone interact. energy: -1.524 local terms energy: -111.691778 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -333.922821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.922821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.922821 (E_RNA) where: Base-Base interactions energy: -236.603 where: short stacking energy: -99.072 Base-Backbone interact. energy: 2.169 local terms energy: -99.489216 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -333.470970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.470970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.470970 (E_RNA) where: Base-Base interactions energy: -221.630 where: short stacking energy: -88.990 Base-Backbone interact. energy: -1.320 local terms energy: -110.521270 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -25.295 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -283.890295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.890295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.890295 (E_RNA) where: Base-Base interactions energy: -169.639 where: short stacking energy: -85.113 Base-Backbone interact. energy: -0.249 local terms energy: -114.001874 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -232.839473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.839473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.839473 (E_RNA) where: Base-Base interactions energy: -130.034 where: short stacking energy: -70.840 Base-Backbone interact. energy: -0.744 local terms energy: -102.061311 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -285.422168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.422168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.422168 (E_RNA) where: Base-Base interactions energy: -182.935 where: short stacking energy: -77.362 Base-Backbone interact. energy: -0.041 local terms energy: -102.446145 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -120.229582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.229582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.229582 (E_RNA) where: Base-Base interactions energy: -46.351 where: short stacking energy: -31.495 Base-Backbone interact. energy: 0.067 local terms energy: -73.945254 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: 1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -120.624586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.624586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.624586 (E_RNA) where: Base-Base interactions energy: -37.993 where: short stacking energy: -35.527 Base-Backbone interact. energy: -0.514 local terms energy: -82.117420 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -364.642974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.642974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.642974 (E_RNA) where: Base-Base interactions energy: -255.312 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.484 local terms energy: -108.846934 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -362.309657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.309657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.309657 (E_RNA) where: Base-Base interactions energy: -253.354 where: short stacking energy: -102.710 Base-Backbone interact. energy: -0.145 local terms energy: -108.810438 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -335.570650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.570650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.570650 (E_RNA) where: Base-Base interactions energy: -227.270 where: short stacking energy: -109.641 Base-Backbone interact. energy: -0.135 local terms energy: -108.165643 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -332.591617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.591617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.591617 (E_RNA) where: Base-Base interactions energy: -216.999 where: short stacking energy: -95.030 Base-Backbone interact. energy: -0.669 local terms energy: -114.924178 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -323.473263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.473263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.473263 (E_RNA) where: Base-Base interactions energy: -222.482 where: short stacking energy: -94.580 Base-Backbone interact. energy: -0.048 local terms energy: -100.943995 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -292.969476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.969476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.969476 (E_RNA) where: Base-Base interactions energy: -187.634 where: short stacking energy: -99.531 Base-Backbone interact. energy: -0.324 local terms energy: -105.011776 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -289.274235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.274235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.274235 (E_RNA) where: Base-Base interactions energy: -194.229 where: short stacking energy: -80.668 Base-Backbone interact. energy: 0.146 local terms energy: -95.190957 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -255.028985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.028985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.028985 (E_RNA) where: Base-Base interactions energy: -151.064 where: short stacking energy: -82.656 Base-Backbone interact. energy: -1.248 local terms energy: -102.717698 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -154.644666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.644666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.644666 (E_RNA) where: Base-Base interactions energy: -74.859 where: short stacking energy: -53.676 Base-Backbone interact. energy: -0.200 local terms energy: -79.586125 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -122.270019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.270019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.270019 (E_RNA) where: Base-Base interactions energy: -58.353 where: short stacking energy: -44.855 Base-Backbone interact. energy: -0.391 local terms energy: -63.525908 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -370.845853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.845853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.845853 (E_RNA) where: Base-Base interactions energy: -252.553 where: short stacking energy: -101.114 Base-Backbone interact. energy: -0.205 local terms energy: -118.087955 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -340.508646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.508646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.508646 (E_RNA) where: Base-Base interactions energy: -221.243 where: short stacking energy: -101.799 Base-Backbone interact. energy: -0.184 local terms energy: -119.081695 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -29.861 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: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -351.505654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.505654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.505654 (E_RNA) where: Base-Base interactions energy: -240.855 where: short stacking energy: -96.958 Base-Backbone interact. energy: -0.916 local terms energy: -109.734732 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -319.159045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.159045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.159045 (E_RNA) where: Base-Base interactions energy: -222.828 where: short stacking energy: -91.439 Base-Backbone interact. energy: 2.858 local terms energy: -99.188884 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -324.284212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.284212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.284212 (E_RNA) where: Base-Base interactions energy: -221.690 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.194 local terms energy: -102.399623 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -25.571 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: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -273.751861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.751861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.751861 (E_RNA) where: Base-Base interactions energy: -184.836 where: short stacking energy: -87.301 Base-Backbone interact. energy: -0.340 local terms energy: -88.575503 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -16.315 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: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -234.286375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.286375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.286375 (E_RNA) where: Base-Base interactions energy: -149.661 where: short stacking energy: -56.400 Base-Backbone interact. energy: 1.257 local terms energy: -85.882115 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -11.654 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: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -220.474171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.474171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.474171 (E_RNA) where: Base-Base interactions energy: -129.523 where: short stacking energy: -61.643 Base-Backbone interact. energy: -0.381 local terms energy: -90.570842 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -173.472967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.472967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.472967 (E_RNA) where: Base-Base interactions energy: -93.534 where: short stacking energy: -56.411 Base-Backbone interact. energy: -0.270 local terms energy: -79.669306 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -130.172351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.172351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.172351 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -57.630 Base-Backbone interact. energy: -0.496 local terms energy: -68.998503 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -365.350094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.350094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.350094 (E_RNA) where: Base-Base interactions energy: -258.579 where: short stacking energy: -107.885 Base-Backbone interact. energy: -0.169 local terms energy: -106.602357 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -348.562136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.562136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.562136 (E_RNA) where: Base-Base interactions energy: -237.553 where: short stacking energy: -110.647 Base-Backbone interact. energy: -0.853 local terms energy: -110.156063 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -31.793 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -355.339917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.339917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.339917 (E_RNA) where: Base-Base interactions energy: -239.509 where: short stacking energy: -90.478 Base-Backbone interact. energy: -0.610 local terms energy: -115.221059 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -336.743566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.743566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.743566 (E_RNA) where: Base-Base interactions energy: -218.307 where: short stacking energy: -96.939 Base-Backbone interact. energy: 0.126 local terms energy: -118.562118 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -328.116913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.116913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.116913 (E_RNA) where: Base-Base interactions energy: -222.285 where: short stacking energy: -99.519 Base-Backbone interact. energy: -0.161 local terms energy: -105.670774 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -276.098703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.098703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.098703 (E_RNA) where: Base-Base interactions energy: -176.435 where: short stacking energy: -96.356 Base-Backbone interact. energy: -0.987 local terms energy: -98.676864 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -26.725 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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -219.780162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.780162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.780162 (E_RNA) where: Base-Base interactions energy: -138.447 where: short stacking energy: -57.819 Base-Backbone interact. energy: 0.792 local terms energy: -82.125376 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -3.433 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: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -246.618853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.618853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.618853 (E_RNA) where: Base-Base interactions energy: -163.497 where: short stacking energy: -84.359 Base-Backbone interact. energy: -0.258 local terms energy: -82.863689 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -128.306956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.306956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.306956 (E_RNA) where: Base-Base interactions energy: -47.289 where: short stacking energy: -47.143 Base-Backbone interact. energy: 1.331 local terms energy: -82.348997 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -9.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -167.706847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.706847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.706847 (E_RNA) where: Base-Base interactions energy: -85.246 where: short stacking energy: -39.331 Base-Backbone interact. energy: 0.317 local terms energy: -82.777667 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -16.793 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: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -376.176442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.176442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.176442 (E_RNA) where: Base-Base interactions energy: -259.971 where: short stacking energy: -100.745 Base-Backbone interact. energy: -0.872 local terms energy: -115.334080 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -352.946728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.946728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.946728 (E_RNA) where: Base-Base interactions energy: -235.364 where: short stacking energy: -106.365 Base-Backbone interact. energy: -0.443 local terms energy: -117.139407 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -32.087 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -354.590918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.590918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.590918 (E_RNA) where: Base-Base interactions energy: -246.020 where: short stacking energy: -99.525 Base-Backbone interact. energy: -0.053 local terms energy: -108.518358 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -340.379138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.379138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.379138 (E_RNA) where: Base-Base interactions energy: -229.607 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.181 local terms energy: -110.590759 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -330.047515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.047515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.047515 (E_RNA) where: Base-Base interactions energy: -218.464 where: short stacking energy: -88.015 Base-Backbone interact. energy: -0.847 local terms energy: -110.736674 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -25.430 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -281.675803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.675803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.675803 (E_RNA) where: Base-Base interactions energy: -188.300 where: short stacking energy: -87.338 Base-Backbone interact. energy: 0.467 local terms energy: -93.842571 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -218.322178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.322178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.322178 (E_RNA) where: Base-Base interactions energy: -139.283 where: short stacking energy: -71.283 Base-Backbone interact. energy: 1.078 local terms energy: -80.117747 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -12.865 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: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -237.074311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.074311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.074311 (E_RNA) where: Base-Base interactions energy: -147.637 where: short stacking energy: -74.182 Base-Backbone interact. energy: -0.551 local terms energy: -88.886457 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -117.317540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.317540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.317540 (E_RNA) where: Base-Base interactions energy: -39.646 where: short stacking energy: -25.699 Base-Backbone interact. energy: -0.232 local terms energy: -77.439136 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -182.682352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.682352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.682352 (E_RNA) where: Base-Base interactions energy: -114.355 where: short stacking energy: -61.223 Base-Backbone interact. energy: 0.985 local terms energy: -69.312661 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -366.902744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.902744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.902744 (E_RNA) where: Base-Base interactions energy: -243.897 where: short stacking energy: -110.791 Base-Backbone interact. energy: -1.743 local terms energy: -121.262709 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -362.170563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.170563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.170563 (E_RNA) where: Base-Base interactions energy: -245.547 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.366 local terms energy: -116.257686 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.098 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -361.981702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.981702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.981702 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -93.037 Base-Backbone interact. energy: -0.226 local terms energy: -107.643886 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -344.683038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.683038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.683038 (E_RNA) where: Base-Base interactions energy: -229.123 where: short stacking energy: -105.654 Base-Backbone interact. energy: -0.048 local terms energy: -115.512090 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -340.096904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.096904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.096904 (E_RNA) where: Base-Base interactions energy: -221.364 where: short stacking energy: -99.894 Base-Backbone interact. energy: -0.326 local terms energy: -118.407269 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -286.956894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.956894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.956894 (E_RNA) where: Base-Base interactions energy: -194.673 where: short stacking energy: -89.433 Base-Backbone interact. energy: 0.314 local terms energy: -92.597522 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -13.159 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: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -236.065831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.065831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.065831 (E_RNA) where: Base-Base interactions energy: -145.729 where: short stacking energy: -67.716 Base-Backbone interact. energy: -0.946 local terms energy: -89.390692 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -211.372195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.372195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.372195 (E_RNA) where: Base-Base interactions energy: -138.375 where: short stacking energy: -58.691 Base-Backbone interact. energy: -0.194 local terms energy: -72.803667 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -195.637963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.637963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.637963 (E_RNA) where: Base-Base interactions energy: -108.695 where: short stacking energy: -57.624 Base-Backbone interact. energy: -0.011 local terms energy: -86.931852 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -125.666159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.666159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.666159 (E_RNA) where: Base-Base interactions energy: -45.375 where: short stacking energy: -44.993 Base-Backbone interact. energy: -0.086 local terms energy: -80.205494 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -10.467 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: 155 Temperature: 0.900000 Total energy: -363.323823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.323823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.323823 (E_RNA) where: Base-Base interactions energy: -242.505 where: short stacking energy: -116.607 Base-Backbone interact. energy: -0.332 local terms energy: -120.487530 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -360.775391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.775391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.775391 (E_RNA) where: Base-Base interactions energy: -249.602 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.512 local terms energy: -110.660792 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -356.342672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.342672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.342672 (E_RNA) where: Base-Base interactions energy: -244.898 where: short stacking energy: -97.090 Base-Backbone interact. energy: -0.884 local terms energy: -110.561220 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -347.401123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.401123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.401123 (E_RNA) where: Base-Base interactions energy: -236.279 where: short stacking energy: -107.977 Base-Backbone interact. energy: -0.730 local terms energy: -110.391545 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -334.897092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.897092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.897092 (E_RNA) where: Base-Base interactions energy: -225.862 where: short stacking energy: -93.572 Base-Backbone interact. energy: -0.184 local terms energy: -108.850685 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -273.483889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.483889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.483889 (E_RNA) where: Base-Base interactions energy: -174.890 where: short stacking energy: -83.840 Base-Backbone interact. energy: -0.255 local terms energy: -98.338635 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -249.672168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.672168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.672168 (E_RNA) where: Base-Base interactions energy: -157.384 where: short stacking energy: -86.570 Base-Backbone interact. energy: -0.264 local terms energy: -92.024099 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -190.177616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.177616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.177616 (E_RNA) where: Base-Base interactions energy: -116.977 where: short stacking energy: -44.077 Base-Backbone interact. energy: -0.171 local terms energy: -73.029930 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -189.811886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.811886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.811886 (E_RNA) where: Base-Base interactions energy: -115.038 where: short stacking energy: -65.123 Base-Backbone interact. energy: 0.393 local terms energy: -75.167266 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -6.592 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -107.201702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.201702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.201702 (E_RNA) where: Base-Base interactions energy: -47.875 where: short stacking energy: -29.417 Base-Backbone interact. energy: -0.464 local terms energy: -58.862802 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -9.753 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: 3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -362.493324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.493324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.493324 (E_RNA) where: Base-Base interactions energy: -239.345 where: short stacking energy: -113.582 Base-Backbone interact. energy: -0.085 local terms energy: -123.062949 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -33.132 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: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -363.540609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.540609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.540609 (E_RNA) where: Base-Base interactions energy: -254.529 where: short stacking energy: -105.175 Base-Backbone interact. energy: -0.737 local terms energy: -108.274121 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -349.261282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.261282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.261282 (E_RNA) where: Base-Base interactions energy: -235.006 where: short stacking energy: -108.633 Base-Backbone interact. energy: -0.119 local terms energy: -114.135761 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -338.524023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.524023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.524023 (E_RNA) where: Base-Base interactions energy: -242.003 where: short stacking energy: -87.629 Base-Backbone interact. energy: 0.803 local terms energy: -97.324250 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -321.886250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.886250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.886250 (E_RNA) where: Base-Base interactions energy: -212.857 where: short stacking energy: -88.756 Base-Backbone interact. energy: -0.374 local terms energy: -108.654934 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -304.584106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.584106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.584106 (E_RNA) where: Base-Base interactions energy: -208.924 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.594 local terms energy: -95.065810 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -217.378560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.378560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.378560 (E_RNA) where: Base-Base interactions energy: -132.066 where: short stacking energy: -67.387 Base-Backbone interact. energy: -0.117 local terms energy: -85.195721 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -10.729 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: 156 Temperature: 1.250000 Total energy: -233.008785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.008785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.008785 (E_RNA) where: Base-Base interactions energy: -138.996 where: short stacking energy: -76.346 Base-Backbone interact. energy: -1.058 local terms energy: -92.954601 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -183.619083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.619083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.619083 (E_RNA) where: Base-Base interactions energy: -112.387 where: short stacking energy: -55.452 Base-Backbone interact. energy: -0.640 local terms energy: -70.591265 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -4.280 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: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -107.151114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.151114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.151114 (E_RNA) where: Base-Base interactions energy: -38.258 where: short stacking energy: -29.918 Base-Backbone interact. energy: 0.950 local terms energy: -69.842472 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -367.518998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.518998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.518998 (E_RNA) where: Base-Base interactions energy: -244.671 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.294 local terms energy: -122.554743 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -19.521 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: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -365.682693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.682693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.682693 (E_RNA) where: Base-Base interactions energy: -257.268 where: short stacking energy: -99.191 Base-Backbone interact. energy: -0.103 local terms energy: -108.311994 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -350.065611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.065611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.065611 (E_RNA) where: Base-Base interactions energy: -225.960 where: short stacking energy: -104.096 Base-Backbone interact. energy: 0.473 local terms energy: -124.578692 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -357.363094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.363094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.363094 (E_RNA) where: Base-Base interactions energy: -253.396 where: short stacking energy: -91.888 Base-Backbone interact. energy: -0.137 local terms energy: -103.829747 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -321.342620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.342620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.342620 (E_RNA) where: Base-Base interactions energy: -220.862 where: short stacking energy: -92.788 Base-Backbone interact. energy: -0.569 local terms energy: -99.911577 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -304.580673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.580673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.580673 (E_RNA) where: Base-Base interactions energy: -200.974 where: short stacking energy: -96.587 Base-Backbone interact. energy: -1.287 local terms energy: -102.320006 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -215.883291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.883291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.883291 (E_RNA) where: Base-Base interactions energy: -131.793 where: short stacking energy: -51.454 Base-Backbone interact. energy: -0.316 local terms energy: -83.773914 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -193.138404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.138404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.138404 (E_RNA) where: Base-Base interactions energy: -103.593 where: short stacking energy: -44.851 Base-Backbone interact. energy: -1.150 local terms energy: -88.395430 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -125.790077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.790077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.790077 (E_RNA) where: Base-Base interactions energy: -56.840 where: short stacking energy: -37.511 Base-Backbone interact. energy: -0.649 local terms energy: -68.301434 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -6.117 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: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -114.159234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.159234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.159234 (E_RNA) where: Base-Base interactions energy: -44.788 where: short stacking energy: -44.788 Base-Backbone interact. energy: -0.420 local terms energy: -68.950410 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -7.010 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: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -368.007025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.007025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.007025 (E_RNA) where: Base-Base interactions energy: -246.762 where: short stacking energy: -112.187 Base-Backbone interact. energy: -1.007 local terms energy: -120.238055 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -31.761 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: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -363.695988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.695988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.695988 (E_RNA) where: Base-Base interactions energy: -249.140 where: short stacking energy: -101.768 Base-Backbone interact. energy: -1.102 local terms energy: -113.454077 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -348.673507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.673507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.673507 (E_RNA) where: Base-Base interactions energy: -243.399 where: short stacking energy: -101.899 Base-Backbone interact. energy: 0.246 local terms energy: -105.521122 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -350.902951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.902951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.902951 (E_RNA) where: Base-Base interactions energy: -237.841 where: short stacking energy: -108.662 Base-Backbone interact. energy: -0.406 local terms energy: -112.656832 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -32.469 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -322.565226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.565226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.565226 (E_RNA) where: Base-Base interactions energy: -213.735 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.041 local terms energy: -108.788699 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -304.241566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.241566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.241566 (E_RNA) where: Base-Base interactions energy: -195.103 where: short stacking energy: -85.493 Base-Backbone interact. energy: 0.608 local terms energy: -109.746985 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -208.992663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.992663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.992663 (E_RNA) where: Base-Base interactions energy: -120.215 where: short stacking energy: -63.083 Base-Backbone interact. energy: -1.477 local terms energy: -87.300297 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -13.866 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: 158 Temperature: 1.250000 Total energy: -177.082029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.082029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.082029 (E_RNA) where: Base-Base interactions energy: -92.137 where: short stacking energy: -55.802 Base-Backbone interact. energy: -0.336 local terms energy: -84.609080 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -111.863566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.863566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.863566 (E_RNA) where: Base-Base interactions energy: -44.919 where: short stacking energy: -44.100 Base-Backbone interact. energy: -0.249 local terms energy: -66.695158 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -117.637378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.637378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.637378 (E_RNA) where: Base-Base interactions energy: -36.775 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.357 local terms energy: -80.504997 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -371.201783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.201783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.201783 (E_RNA) where: Base-Base interactions energy: -254.486 where: short stacking energy: -117.846 Base-Backbone interact. energy: 0.703 local terms energy: -117.419501 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -32.376 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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -358.648216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.648216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.648216 (E_RNA) where: Base-Base interactions energy: -241.745 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.070 local terms energy: -116.833255 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -349.509747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.509747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.509747 (E_RNA) where: Base-Base interactions energy: -247.703 where: short stacking energy: -94.581 Base-Backbone interact. energy: 0.405 local terms energy: -102.212020 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -16.972 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -324.791822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.791822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.791822 (E_RNA) where: Base-Base interactions energy: -221.580 where: short stacking energy: -91.698 Base-Backbone interact. energy: -0.576 local terms energy: -102.634964 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -330.322519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.322519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.322519 (E_RNA) where: Base-Base interactions energy: -215.865 where: short stacking energy: -97.715 Base-Backbone interact. energy: -0.018 local terms energy: -114.440398 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -285.453282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.453282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.453282 (E_RNA) where: Base-Base interactions energy: -178.736 where: short stacking energy: -81.095 Base-Backbone interact. energy: -1.278 local terms energy: -105.438952 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -23.836 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: 159 Temperature: 1.200000 Total energy: -216.155553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.155553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.155553 (E_RNA) where: Base-Base interactions energy: -133.855 where: short stacking energy: -62.309 Base-Backbone interact. energy: -0.324 local terms energy: -81.976916 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -141.937658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.937658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.937658 (E_RNA) where: Base-Base interactions energy: -70.860 where: short stacking energy: -39.829 Base-Backbone interact. energy: -0.090 local terms energy: -70.987542 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -185.998875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.998875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.998875 (E_RNA) where: Base-Base interactions energy: -110.659 where: short stacking energy: -61.609 Base-Backbone interact. energy: -0.214 local terms energy: -75.125478 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -114.743199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.743199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.743199 (E_RNA) where: Base-Base interactions energy: -42.977 where: short stacking energy: -39.250 Base-Backbone interact. energy: -0.268 local terms energy: -71.497957 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -361.925684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.925684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.925684 (E_RNA) where: Base-Base interactions energy: -237.458 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.108 local terms energy: -124.359614 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -363.594905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.594905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.594905 (E_RNA) where: Base-Base interactions energy: -246.864 where: short stacking energy: -106.283 Base-Backbone interact. energy: -0.190 local terms energy: -116.540557 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -333.916776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.916776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.916776 (E_RNA) where: Base-Base interactions energy: -221.625 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.116 local terms energy: -112.175449 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -344.070391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.070391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.070391 (E_RNA) where: Base-Base interactions energy: -240.112 where: short stacking energy: -88.342 Base-Backbone interact. energy: -0.969 local terms energy: -102.988987 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -320.304874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.304874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.304874 (E_RNA) where: Base-Base interactions energy: -215.393 where: short stacking energy: -89.278 Base-Backbone interact. energy: -0.267 local terms energy: -104.645173 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -19.339 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: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -267.438828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.438828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.438828 (E_RNA) where: Base-Base interactions energy: -172.110 where: short stacking energy: -81.580 Base-Backbone interact. energy: -0.024 local terms energy: -95.304838 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -205.108675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.108675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.108675 (E_RNA) where: Base-Base interactions energy: -121.348 where: short stacking energy: -63.172 Base-Backbone interact. energy: -1.746 local terms energy: -82.014048 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -7.759 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: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -138.989314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.989314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.989314 (E_RNA) where: Base-Base interactions energy: -49.309 where: short stacking energy: -46.575 Base-Backbone interact. energy: -0.146 local terms energy: -89.534831 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -197.508541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.508541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.508541 (E_RNA) where: Base-Base interactions energy: -128.551 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.522 local terms energy: -68.436070 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -1.223 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -111.891707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.891707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.891707 (E_RNA) where: Base-Base interactions energy: -48.274 where: short stacking energy: -25.738 Base-Backbone interact. energy: -0.444 local terms energy: -63.173265 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: 2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -362.695501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.695501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.695501 (E_RNA) where: Base-Base interactions energy: -247.385 where: short stacking energy: -116.826 Base-Backbone interact. energy: -0.017 local terms energy: -115.293356 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -33.990 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -341.357565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.357565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.357565 (E_RNA) where: Base-Base interactions energy: -224.763 where: short stacking energy: -99.252 Base-Backbone interact. energy: -1.286 local terms energy: -115.308605 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -357.319511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.319511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.319511 (E_RNA) where: Base-Base interactions energy: -245.110 where: short stacking energy: -101.359 Base-Backbone interact. energy: -1.425 local terms energy: -110.784428 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -338.522281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.522281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.522281 (E_RNA) where: Base-Base interactions energy: -243.175 where: short stacking energy: -92.184 Base-Backbone interact. energy: -0.688 local terms energy: -94.659367 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -326.634072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.634072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.634072 (E_RNA) where: Base-Base interactions energy: -217.564 where: short stacking energy: -102.822 Base-Backbone interact. energy: 4.564 local terms energy: -113.633315 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -268.371850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.371850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.371850 (E_RNA) where: Base-Base interactions energy: -175.966 where: short stacking energy: -92.501 Base-Backbone interact. energy: -0.336 local terms energy: -92.070693 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -22.823 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -222.032016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.032016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.032016 (E_RNA) where: Base-Base interactions energy: -141.319 where: short stacking energy: -60.005 Base-Backbone interact. energy: -0.950 local terms energy: -79.763147 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -12.516 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: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -214.904488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.904488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.904488 (E_RNA) where: Base-Base interactions energy: -127.382 where: short stacking energy: -73.254 Base-Backbone interact. energy: -0.091 local terms energy: -87.431653 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -126.947164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.947164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.947164 (E_RNA) where: Base-Base interactions energy: -38.439 where: short stacking energy: -38.439 Base-Backbone interact. energy: -0.243 local terms energy: -88.264668 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -113.089929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.089929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.089929 (E_RNA) where: Base-Base interactions energy: -44.948 where: short stacking energy: -43.530 Base-Backbone interact. energy: 0.631 local terms energy: -68.772891 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -2.662 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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -358.631314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.631314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.631314 (E_RNA) where: Base-Base interactions energy: -239.451 where: short stacking energy: -111.208 Base-Backbone interact. energy: -0.051 local terms energy: -119.129518 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -356.926314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.926314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.926314 (E_RNA) where: Base-Base interactions energy: -236.552 where: short stacking energy: -111.586 Base-Backbone interact. energy: -0.352 local terms energy: -120.022442 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -17.090 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: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -346.022397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.022397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.022397 (E_RNA) where: Base-Base interactions energy: -241.031 where: short stacking energy: -94.918 Base-Backbone interact. energy: -0.237 local terms energy: -104.755260 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -23.400 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -350.538971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.538971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.538971 (E_RNA) where: Base-Base interactions energy: -246.653 where: short stacking energy: -97.171 Base-Backbone interact. energy: -0.564 local terms energy: -103.321660 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -316.446536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.446536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.446536 (E_RNA) where: Base-Base interactions energy: -215.900 where: short stacking energy: -92.528 Base-Backbone interact. energy: -0.410 local terms energy: -100.136225 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -289.432196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.432196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.432196 (E_RNA) where: Base-Base interactions energy: -187.960 where: short stacking energy: -80.785 Base-Backbone interact. energy: -0.911 local terms energy: -100.561189 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -243.206161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.206161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.206161 (E_RNA) where: Base-Base interactions energy: -152.947 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.698 local terms energy: -89.560845 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -265.021390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.021390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.021390 (E_RNA) where: Base-Base interactions energy: -156.868 where: short stacking energy: -75.047 Base-Backbone interact. energy: -0.286 local terms energy: -107.867734 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -117.210300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.210300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.210300 (E_RNA) where: Base-Base interactions energy: -30.903 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.886 local terms energy: -85.421320 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -119.180378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.180378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.180378 (E_RNA) where: Base-Base interactions energy: -34.916 where: short stacking energy: -25.762 Base-Backbone interact. energy: -0.587 local terms energy: -83.678148 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -358.581676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.581676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.581676 (E_RNA) where: Base-Base interactions energy: -238.391 where: short stacking energy: -113.247 Base-Backbone interact. energy: -0.006 local terms energy: -120.184517 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -29.843 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: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -351.137797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.137797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.137797 (E_RNA) where: Base-Base interactions energy: -245.622 where: short stacking energy: -105.827 Base-Backbone interact. energy: 0.099 local terms energy: -105.614852 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -26.813 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: 163 Temperature: 1.000000 Total energy: -352.276052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.276052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.276052 (E_RNA) where: Base-Base interactions energy: -245.176 where: short stacking energy: -110.342 Base-Backbone interact. energy: -0.489 local terms energy: -106.610751 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -353.169910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.169910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.169910 (E_RNA) where: Base-Base interactions energy: -250.632 where: short stacking energy: -101.507 Base-Backbone interact. energy: -0.724 local terms energy: -101.813575 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -319.043315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.043315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.043315 (E_RNA) where: Base-Base interactions energy: -209.332 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.267 local terms energy: -109.443667 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -278.835094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.835094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.835094 (E_RNA) where: Base-Base interactions energy: -184.544 where: short stacking energy: -92.206 Base-Backbone interact. energy: -0.996 local terms energy: -93.295011 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -215.859948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.859948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.859948 (E_RNA) where: Base-Base interactions energy: -137.329 where: short stacking energy: -64.383 Base-Backbone interact. energy: -0.329 local terms energy: -78.201856 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -242.416342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.416342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.416342 (E_RNA) where: Base-Base interactions energy: -162.537 where: short stacking energy: -75.867 Base-Backbone interact. energy: -0.143 local terms energy: -79.736537 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -125.772003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.772003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.772003 (E_RNA) where: Base-Base interactions energy: -50.546 where: short stacking energy: -31.593 Base-Backbone interact. energy: -0.221 local terms energy: -75.004897 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -127.560753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.560753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.560753 (E_RNA) where: Base-Base interactions energy: -45.331 where: short stacking energy: -45.331 Base-Backbone interact. energy: -0.188 local terms energy: -82.042142 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -365.375842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.375842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.375842 (E_RNA) where: Base-Base interactions energy: -251.296 where: short stacking energy: -100.463 Base-Backbone interact. energy: -0.125 local terms energy: -113.954936 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -355.572157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.572157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.572157 (E_RNA) where: Base-Base interactions energy: -238.158 where: short stacking energy: -103.738 Base-Backbone interact. energy: -0.713 local terms energy: -116.701202 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -351.896678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.896678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.896678 (E_RNA) where: Base-Base interactions energy: -251.206 where: short stacking energy: -98.253 Base-Backbone interact. energy: 2.153 local terms energy: -102.843953 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -343.694550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.694550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.694550 (E_RNA) where: Base-Base interactions energy: -232.231 where: short stacking energy: -110.074 Base-Backbone interact. energy: -1.746 local terms energy: -109.718100 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -326.015297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.015297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.015297 (E_RNA) where: Base-Base interactions energy: -219.057 where: short stacking energy: -95.282 Base-Backbone interact. energy: -0.170 local terms energy: -106.788428 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -256.120893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.120893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.120893 (E_RNA) where: Base-Base interactions energy: -166.258 where: short stacking energy: -73.064 Base-Backbone interact. energy: -0.683 local terms energy: -89.179671 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -243.095028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.095028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.095028 (E_RNA) where: Base-Base interactions energy: -158.760 where: short stacking energy: -67.620 Base-Backbone interact. energy: -0.512 local terms energy: -83.823053 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -206.092201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.092201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.092201 (E_RNA) where: Base-Base interactions energy: -120.696 where: short stacking energy: -58.910 Base-Backbone interact. energy: -0.483 local terms energy: -84.913462 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -9.030 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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -124.160652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.160652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.160652 (E_RNA) where: Base-Base interactions energy: -58.415 where: short stacking energy: -48.950 Base-Backbone interact. energy: -0.180 local terms energy: -65.565118 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: 0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -112.497515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.497515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.497515 (E_RNA) where: Base-Base interactions energy: -41.597 where: short stacking energy: -35.748 Base-Backbone interact. energy: 1.112 local terms energy: -72.012006 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -368.614599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.614599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.614599 (E_RNA) where: Base-Base interactions energy: -256.054 where: short stacking energy: -106.528 Base-Backbone interact. energy: -0.364 local terms energy: -112.196925 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -361.315988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.315988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.315988 (E_RNA) where: Base-Base interactions energy: -234.937 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.004 local terms energy: -126.374770 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -34.365 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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -363.750920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.750920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.750920 (E_RNA) where: Base-Base interactions energy: -252.527 where: short stacking energy: -100.285 Base-Backbone interact. energy: -1.040 local terms energy: -110.183459 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -330.423709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.423709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.423709 (E_RNA) where: Base-Base interactions energy: -225.248 where: short stacking energy: -100.964 Base-Backbone interact. energy: -0.162 local terms energy: -105.014097 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -339.543180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.543180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.543180 (E_RNA) where: Base-Base interactions energy: -227.285 where: short stacking energy: -99.576 Base-Backbone interact. energy: -1.996 local terms energy: -110.262164 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -29.283 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -237.207410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.207410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.207410 (E_RNA) where: Base-Base interactions energy: -149.029 where: short stacking energy: -70.934 Base-Backbone interact. energy: -0.969 local terms energy: -87.209767 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -279.565959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.565959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.565959 (E_RNA) where: Base-Base interactions energy: -179.378 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.364 local terms energy: -99.824204 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -258.678255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.678255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.678255 (E_RNA) where: Base-Base interactions energy: -168.490 where: short stacking energy: -74.266 Base-Backbone interact. energy: -0.216 local terms energy: -89.971953 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -127.333950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.333950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.333950 (E_RNA) where: Base-Base interactions energy: -72.121 where: short stacking energy: -49.092 Base-Backbone interact. energy: -1.162 local terms energy: -54.051280 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -0.369 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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -112.208022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.208022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.208022 (E_RNA) where: Base-Base interactions energy: -37.994 where: short stacking energy: -39.367 Base-Backbone interact. energy: 0.867 local terms energy: -75.081217 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -359.481372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.481372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.481372 (E_RNA) where: Base-Base interactions energy: -247.674 where: short stacking energy: -102.629 Base-Backbone interact. energy: -0.180 local terms energy: -111.627275 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -25.750 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: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -363.044791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.044791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.044791 (E_RNA) where: Base-Base interactions energy: -252.705 where: short stacking energy: -106.221 Base-Backbone interact. energy: -0.355 local terms energy: -109.985211 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -351.851205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.851205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.851205 (E_RNA) where: Base-Base interactions energy: -252.159 where: short stacking energy: -99.520 Base-Backbone interact. energy: -1.993 local terms energy: -97.699563 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -13.842 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: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -345.702035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.702035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.702035 (E_RNA) where: Base-Base interactions energy: -238.310 where: short stacking energy: -100.344 Base-Backbone interact. energy: -0.092 local terms energy: -107.299814 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -27.361 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -331.113795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.113795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.113795 (E_RNA) where: Base-Base interactions energy: -223.332 where: short stacking energy: -106.087 Base-Backbone interact. energy: -0.762 local terms energy: -107.019828 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -236.890952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.890952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.890952 (E_RNA) where: Base-Base interactions energy: -132.949 where: short stacking energy: -64.975 Base-Backbone interact. energy: -0.598 local terms energy: -103.343771 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -294.150148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.150148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.150148 (E_RNA) where: Base-Base interactions energy: -207.075 where: short stacking energy: -84.656 Base-Backbone interact. energy: -0.573 local terms energy: -86.501586 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -13.933 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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -271.427389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.427389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.427389 (E_RNA) where: Base-Base interactions energy: -185.449 where: short stacking energy: -90.803 Base-Backbone interact. energy: -0.968 local terms energy: -85.010253 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -124.905949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.905949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.905949 (E_RNA) where: Base-Base interactions energy: -46.286 where: short stacking energy: -36.617 Base-Backbone interact. energy: -0.295 local terms energy: -78.325251 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -113.110318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.110318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.110318 (E_RNA) where: Base-Base interactions energy: -49.422 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.810 local terms energy: -62.878191 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -359.064932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.064932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.064932 (E_RNA) where: Base-Base interactions energy: -248.310 where: short stacking energy: -108.304 Base-Backbone interact. energy: -1.444 local terms energy: -109.310708 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -353.167302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.167302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.167302 (E_RNA) where: Base-Base interactions energy: -248.751 where: short stacking energy: -97.075 Base-Backbone interact. energy: -0.208 local terms energy: -104.208611 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -347.691663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.691663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.691663 (E_RNA) where: Base-Base interactions energy: -240.263 where: short stacking energy: -97.671 Base-Backbone interact. energy: 0.842 local terms energy: -108.270022 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -341.605501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.605501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.605501 (E_RNA) where: Base-Base interactions energy: -230.449 where: short stacking energy: -103.544 Base-Backbone interact. energy: -2.016 local terms energy: -109.141044 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -337.473520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.473520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.473520 (E_RNA) where: Base-Base interactions energy: -220.742 where: short stacking energy: -106.541 Base-Backbone interact. energy: -0.483 local terms energy: -116.248654 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -285.594148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.594148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.594148 (E_RNA) where: Base-Base interactions energy: -186.195 where: short stacking energy: -79.300 Base-Backbone interact. energy: -0.481 local terms energy: -98.918178 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -173.403620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.403620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.403620 (E_RNA) where: Base-Base interactions energy: -81.118 where: short stacking energy: -49.510 Base-Backbone interact. energy: -0.379 local terms energy: -91.906695 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -256.213756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.213756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.213756 (E_RNA) where: Base-Base interactions energy: -170.898 where: short stacking energy: -78.886 Base-Backbone interact. energy: -0.147 local terms energy: -85.169577 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -19.459 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: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -125.907573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.907573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.907573 (E_RNA) where: Base-Base interactions energy: -57.718 where: short stacking energy: -38.396 Base-Backbone interact. energy: -0.260 local terms energy: -67.930258 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -130.761562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.761562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.761562 (E_RNA) where: Base-Base interactions energy: -59.368 where: short stacking energy: -55.066 Base-Backbone interact. energy: -0.141 local terms energy: -71.253146 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -349.291966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.291966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.291966 (E_RNA) where: Base-Base interactions energy: -229.142 where: short stacking energy: -97.579 Base-Backbone interact. energy: -0.260 local terms energy: -119.889569 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -360.749291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.749291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.749291 (E_RNA) where: Base-Base interactions energy: -254.428 where: short stacking energy: -103.505 Base-Backbone interact. energy: -0.115 local terms energy: -106.206225 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -335.928496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.928496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.928496 (E_RNA) where: Base-Base interactions energy: -231.773 where: short stacking energy: -99.878 Base-Backbone interact. energy: 1.027 local terms energy: -105.182728 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -339.962447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.962447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.962447 (E_RNA) where: Base-Base interactions energy: -230.328 where: short stacking energy: -92.194 Base-Backbone interact. energy: -0.098 local terms energy: -109.536877 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -20.517 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -326.597741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.597741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.597741 (E_RNA) where: Base-Base interactions energy: -223.722 where: short stacking energy: -89.857 Base-Backbone interact. energy: -0.170 local terms energy: -102.705626 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -22.640 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: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -299.142861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.142861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.142861 (E_RNA) where: Base-Base interactions energy: -207.393 where: short stacking energy: -81.701 Base-Backbone interact. energy: -0.224 local terms energy: -91.526008 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -266.214487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.214487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.214487 (E_RNA) where: Base-Base interactions energy: -178.300 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.956 local terms energy: -86.958165 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -151.301213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.301213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.301213 (E_RNA) where: Base-Base interactions energy: -74.510 where: short stacking energy: -53.909 Base-Backbone interact. energy: -0.075 local terms energy: -76.715966 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -124.192597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.192597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.192597 (E_RNA) where: Base-Base interactions energy: -60.405 where: short stacking energy: -45.197 Base-Backbone interact. energy: -0.624 local terms energy: -63.164049 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -105.333887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.333887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.333887 (E_RNA) where: Base-Base interactions energy: -35.968 where: short stacking energy: -35.968 Base-Backbone interact. energy: -0.273 local terms energy: -69.093069 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -356.885214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.885214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.885214 (E_RNA) where: Base-Base interactions energy: -246.361 where: short stacking energy: -109.306 Base-Backbone interact. energy: -0.699 local terms energy: -109.825105 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -362.521435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.521435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.521435 (E_RNA) where: Base-Base interactions energy: -250.963 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.069 local terms energy: -111.490099 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -33.648 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: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -354.968262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.968262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.968262 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -89.611 Base-Backbone interact. energy: -0.076 local terms energy: -114.921279 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -331.080113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.080113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.080113 (E_RNA) where: Base-Base interactions energy: -228.725 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.239 local terms energy: -102.116303 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -332.399755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.399755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.399755 (E_RNA) where: Base-Base interactions energy: -229.817 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.434 local terms energy: -102.148901 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -18.652 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: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -328.636785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.636785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.636785 (E_RNA) where: Base-Base interactions energy: -223.126 where: short stacking energy: -79.354 Base-Backbone interact. energy: -0.086 local terms energy: -105.425364 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -272.988607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.988607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.988607 (E_RNA) where: Base-Base interactions energy: -168.606 where: short stacking energy: -85.263 Base-Backbone interact. energy: -0.417 local terms energy: -103.965444 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -172.345728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.345728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.345728 (E_RNA) where: Base-Base interactions energy: -85.684 where: short stacking energy: -58.593 Base-Backbone interact. energy: -0.148 local terms energy: -86.513184 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -130.344723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.344723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.344723 (E_RNA) where: Base-Base interactions energy: -50.578 where: short stacking energy: -39.860 Base-Backbone interact. energy: -0.312 local terms energy: -79.454513 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -109.191700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.191700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.191700 (E_RNA) where: Base-Base interactions energy: -37.630 where: short stacking energy: -28.105 Base-Backbone interact. energy: -0.417 local terms energy: -71.144889 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -8.471 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: 170 Temperature: 0.900000 Total energy: -362.932163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.932163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.932163 (E_RNA) where: Base-Base interactions energy: -245.470 where: short stacking energy: -118.237 Base-Backbone interact. energy: -0.301 local terms energy: -117.161046 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -32.418 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -348.697949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.697949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.697949 (E_RNA) where: Base-Base interactions energy: -233.861 where: short stacking energy: -95.256 Base-Backbone interact. energy: -1.246 local terms energy: -113.591186 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -31.168 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -342.973384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.973384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.973384 (E_RNA) where: Base-Base interactions energy: -233.290 where: short stacking energy: -97.632 Base-Backbone interact. energy: -0.267 local terms energy: -109.416514 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -25.207 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -347.240049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.240049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.240049 (E_RNA) where: Base-Base interactions energy: -239.616 where: short stacking energy: -85.645 Base-Backbone interact. energy: -0.319 local terms energy: -107.304977 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -18.359 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: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -332.069403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.069403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.069403 (E_RNA) where: Base-Base interactions energy: -233.187 where: short stacking energy: -90.458 Base-Backbone interact. energy: 0.747 local terms energy: -99.629194 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -320.518818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.518818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.518818 (E_RNA) where: Base-Base interactions energy: -218.377 where: short stacking energy: -83.380 Base-Backbone interact. energy: -1.535 local terms energy: -100.606878 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -254.226659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.226659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.226659 (E_RNA) where: Base-Base interactions energy: -162.141 where: short stacking energy: -70.170 Base-Backbone interact. energy: 0.186 local terms energy: -92.271568 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -137.568248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.568248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.568248 (E_RNA) where: Base-Base interactions energy: -54.464 where: short stacking energy: -50.188 Base-Backbone interact. energy: -1.000 local terms energy: -82.104035 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -123.740082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.740082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.740082 (E_RNA) where: Base-Base interactions energy: -44.967 where: short stacking energy: -44.967 Base-Backbone interact. energy: -0.128 local terms energy: -78.645618 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -107.404899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.404899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.404899 (E_RNA) where: Base-Base interactions energy: -33.430 where: short stacking energy: -33.430 Base-Backbone interact. energy: -0.226 local terms energy: -73.749122 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -367.180458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.180458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.180458 (E_RNA) where: Base-Base interactions energy: -241.139 where: short stacking energy: -110.848 Base-Backbone interact. energy: -0.070 local terms energy: -125.970959 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -35.935 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: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -361.661220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.661220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.661220 (E_RNA) where: Base-Base interactions energy: -237.168 where: short stacking energy: -107.940 Base-Backbone interact. energy: -1.863 local terms energy: -122.629803 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -337.754342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.754342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.754342 (E_RNA) where: Base-Base interactions energy: -221.184 where: short stacking energy: -103.838 Base-Backbone interact. energy: -2.262 local terms energy: -114.307795 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -333.936469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.936469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.936469 (E_RNA) where: Base-Base interactions energy: -232.301 where: short stacking energy: -99.479 Base-Backbone interact. energy: -0.190 local terms energy: -101.445183 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -336.479535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.479535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.479535 (E_RNA) where: Base-Base interactions energy: -244.207 where: short stacking energy: -93.633 Base-Backbone interact. energy: -0.214 local terms energy: -92.058155 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -320.043831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.043831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.043831 (E_RNA) where: Base-Base interactions energy: -220.283 where: short stacking energy: -82.090 Base-Backbone interact. energy: -0.124 local terms energy: -99.636933 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -255.944902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.944902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.944902 (E_RNA) where: Base-Base interactions energy: -170.750 where: short stacking energy: -73.363 Base-Backbone interact. energy: 0.138 local terms energy: -85.332744 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -148.221544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.221544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.221544 (E_RNA) where: Base-Base interactions energy: -77.877 where: short stacking energy: -51.993 Base-Backbone interact. energy: -0.241 local terms energy: -70.103471 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -116.080471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.080471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.080471 (E_RNA) where: Base-Base interactions energy: -43.158 where: short stacking energy: -38.145 Base-Backbone interact. energy: -0.493 local terms energy: -72.429634 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: 2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -125.975460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.975460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.975460 (E_RNA) where: Base-Base interactions energy: -53.215 where: short stacking energy: -50.632 Base-Backbone interact. energy: 0.517 local terms energy: -73.277956 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -369.580263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.580263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.580263 (E_RNA) where: Base-Base interactions energy: -242.844 where: short stacking energy: -112.956 Base-Backbone interact. energy: -0.731 local terms energy: -126.005691 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -32.715 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: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -357.570094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.570094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.570094 (E_RNA) where: Base-Base interactions energy: -244.378 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.127 local terms energy: -113.064816 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -343.325185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.325185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.325185 (E_RNA) where: Base-Base interactions energy: -231.317 where: short stacking energy: -98.708 Base-Backbone interact. energy: -0.192 local terms energy: -111.816567 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -26.469 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: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -339.793591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.793591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.793591 (E_RNA) where: Base-Base interactions energy: -225.018 where: short stacking energy: -99.702 Base-Backbone interact. energy: -0.007 local terms energy: -114.768629 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -342.976324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.976324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.976324 (E_RNA) where: Base-Base interactions energy: -241.507 where: short stacking energy: -91.846 Base-Backbone interact. energy: -1.320 local terms energy: -100.148808 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -339.614751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.614751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.614751 (E_RNA) where: Base-Base interactions energy: -231.120 where: short stacking energy: -84.624 Base-Backbone interact. energy: -0.883 local terms energy: -107.611535 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -25.857 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: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -269.985857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.985857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.985857 (E_RNA) where: Base-Base interactions energy: -167.275 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.330 local terms energy: -102.380059 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -173.213691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.213691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.213691 (E_RNA) where: Base-Base interactions energy: -87.068 where: short stacking energy: -60.529 Base-Backbone interact. energy: -0.856 local terms energy: -85.289240 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -9.186 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: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -115.444289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.444289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.444289 (E_RNA) where: Base-Base interactions energy: -37.149 where: short stacking energy: -37.149 Base-Backbone interact. energy: -0.222 local terms energy: -78.072983 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: 1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -121.140881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.140881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.140881 (E_RNA) where: Base-Base interactions energy: -47.375 where: short stacking energy: -28.858 Base-Backbone interact. energy: -0.046 local terms energy: -73.720121 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -362.553537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.553537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.553537 (E_RNA) where: Base-Base interactions energy: -246.302 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.449 local terms energy: -115.802482 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -364.515964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.515964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.515964 (E_RNA) where: Base-Base interactions energy: -246.865 where: short stacking energy: -117.665 Base-Backbone interact. energy: -0.023 local terms energy: -117.628555 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -342.272726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.272726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.272726 (E_RNA) where: Base-Base interactions energy: -226.761 where: short stacking energy: -103.840 Base-Backbone interact. energy: -0.892 local terms energy: -114.619996 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -348.071522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.071522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.071522 (E_RNA) where: Base-Base interactions energy: -242.424 where: short stacking energy: -101.107 Base-Backbone interact. energy: -0.217 local terms energy: -105.430936 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -328.861291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.861291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.861291 (E_RNA) where: Base-Base interactions energy: -230.746 where: short stacking energy: -94.231 Base-Backbone interact. energy: -0.145 local terms energy: -97.969614 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -327.451794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.451794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.451794 (E_RNA) where: Base-Base interactions energy: -229.820 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.235 local terms energy: -97.396674 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -22.093 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: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -276.962836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.962836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.962836 (E_RNA) where: Base-Base interactions energy: -178.963 where: short stacking energy: -88.639 Base-Backbone interact. energy: -0.136 local terms energy: -97.863809 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -181.024737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.024737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.024737 (E_RNA) where: Base-Base interactions energy: -100.133 where: short stacking energy: -56.342 Base-Backbone interact. energy: 1.476 local terms energy: -82.368445 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -121.714596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.714596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.714596 (E_RNA) where: Base-Base interactions energy: -44.974 where: short stacking energy: -36.419 Base-Backbone interact. energy: -0.077 local terms energy: -76.663982 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -113.863790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.863790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.863790 (E_RNA) where: Base-Base interactions energy: -50.740 where: short stacking energy: -27.649 Base-Backbone interact. energy: -0.321 local terms energy: -62.802830 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: 3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -364.233326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.233326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.233326 (E_RNA) where: Base-Base interactions energy: -245.049 where: short stacking energy: -120.983 Base-Backbone interact. energy: -0.165 local terms energy: -119.019281 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -343.400916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.400916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.400916 (E_RNA) where: Base-Base interactions energy: -235.670 where: short stacking energy: -101.162 Base-Backbone interact. energy: -0.107 local terms energy: -107.624313 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -27.893 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -356.895955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.895955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.895955 (E_RNA) where: Base-Base interactions energy: -256.382 where: short stacking energy: -96.153 Base-Backbone interact. energy: -0.211 local terms energy: -100.302536 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -336.052525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.052525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.052525 (E_RNA) where: Base-Base interactions energy: -232.793 where: short stacking energy: -101.159 Base-Backbone interact. energy: -0.389 local terms energy: -102.870636 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -330.298662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.298662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.298662 (E_RNA) where: Base-Base interactions energy: -228.208 where: short stacking energy: -101.662 Base-Backbone interact. energy: -0.812 local terms energy: -101.279315 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -24.093 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -330.602566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.602566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.602566 (E_RNA) where: Base-Base interactions energy: -224.687 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.213 local terms energy: -105.703009 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -269.449994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.449994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.449994 (E_RNA) where: Base-Base interactions energy: -172.388 where: short stacking energy: -81.582 Base-Backbone interact. energy: 0.009 local terms energy: -97.070921 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -164.790078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.790078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.790078 (E_RNA) where: Base-Base interactions energy: -85.678 where: short stacking energy: -51.975 Base-Backbone interact. energy: -0.308 local terms energy: -78.803990 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -9.762 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -10.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -161.188321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.188321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.188321 (E_RNA) where: Base-Base interactions energy: -95.484 where: short stacking energy: -44.505 Base-Backbone interact. energy: -0.295 local terms energy: -65.409436 where: bonds (distance) C4'-P energy: -8.134 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -122.572367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.572367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.572367 (E_RNA) where: Base-Base interactions energy: -53.040 where: short stacking energy: -53.040 Base-Backbone interact. energy: -0.035 local terms energy: -69.496890 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -362.191233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.191233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.191233 (E_RNA) where: Base-Base interactions energy: -243.180 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.690 local terms energy: -118.321893 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -30.800 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -367.464921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.464921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.464921 (E_RNA) where: Base-Base interactions energy: -263.327 where: short stacking energy: -103.359 Base-Backbone interact. energy: 0.470 local terms energy: -104.607859 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -27.161 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -348.728983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.728983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.728983 (E_RNA) where: Base-Base interactions energy: -235.831 where: short stacking energy: -107.781 Base-Backbone interact. energy: -0.019 local terms energy: -112.878950 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -335.987867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.987867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.987867 (E_RNA) where: Base-Base interactions energy: -238.809 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.396 local terms energy: -96.782577 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -29.978 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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -325.368876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.368876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.368876 (E_RNA) where: Base-Base interactions energy: -224.444 where: short stacking energy: -95.300 Base-Backbone interact. energy: -0.263 local terms energy: -100.662279 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -21.725 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -335.847808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.847808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.847808 (E_RNA) where: Base-Base interactions energy: -234.048 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.143 local terms energy: -101.657211 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -260.298643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.298643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.298643 (E_RNA) where: Base-Base interactions energy: -167.591 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.049 local terms energy: -92.658086 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -206.555235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.555235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.555235 (E_RNA) where: Base-Base interactions energy: -125.125 where: short stacking energy: -56.365 Base-Backbone interact. energy: -1.181 local terms energy: -80.249950 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -128.732907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.732907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.732907 (E_RNA) where: Base-Base interactions energy: -57.267 where: short stacking energy: -42.374 Base-Backbone interact. energy: 0.940 local terms energy: -72.406108 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -1.545 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -109.154941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.154941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.154941 (E_RNA) where: Base-Base interactions energy: -35.705 where: short stacking energy: -35.601 Base-Backbone interact. energy: -1.044 local terms energy: -72.405636 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -371.522260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.522260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.522260 (E_RNA) where: Base-Base interactions energy: -250.839 where: short stacking energy: -99.108 Base-Backbone interact. energy: -0.189 local terms energy: -120.494498 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -357.769955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.769955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.769955 (E_RNA) where: Base-Base interactions energy: -232.651 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.049 local terms energy: -125.070186 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -352.451942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.451942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.451942 (E_RNA) where: Base-Base interactions energy: -239.891 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.170 local terms energy: -112.391180 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -340.807982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.807982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.807982 (E_RNA) where: Base-Base interactions energy: -237.239 where: short stacking energy: -99.606 Base-Backbone interact. energy: -0.117 local terms energy: -103.451391 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -347.413431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.413431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.413431 (E_RNA) where: Base-Base interactions energy: -239.689 where: short stacking energy: -86.249 Base-Backbone interact. energy: -1.303 local terms energy: -106.421771 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -23.537 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: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -320.522435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.522435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.522435 (E_RNA) where: Base-Base interactions energy: -210.735 where: short stacking energy: -80.000 Base-Backbone interact. energy: -0.421 local terms energy: -109.366784 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -16.806 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: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -267.951036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.951036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.951036 (E_RNA) where: Base-Base interactions energy: -170.004 where: short stacking energy: -78.102 Base-Backbone interact. energy: -0.793 local terms energy: -97.154223 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -238.854011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.854011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.854011 (E_RNA) where: Base-Base interactions energy: -164.969 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.087 local terms energy: -73.798339 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -3.716 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -127.240582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.240582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.240582 (E_RNA) where: Base-Base interactions energy: -46.777 where: short stacking energy: -44.981 Base-Backbone interact. energy: -0.283 local terms energy: -80.180492 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -7.540 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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -177.172956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.172956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.172956 (E_RNA) where: Base-Base interactions energy: -101.786 where: short stacking energy: -54.387 Base-Backbone interact. energy: -0.172 local terms energy: -75.214738 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -363.968767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.968767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.968767 (E_RNA) where: Base-Base interactions energy: -252.099 where: short stacking energy: -101.523 Base-Backbone interact. energy: -0.231 local terms energy: -111.639003 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -348.383359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.383359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.383359 (E_RNA) where: Base-Base interactions energy: -228.602 where: short stacking energy: -103.316 Base-Backbone interact. energy: -0.345 local terms energy: -119.436384 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -352.715293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.715293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.715293 (E_RNA) where: Base-Base interactions energy: -237.533 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.102 local terms energy: -115.080446 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -33.330 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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -354.415248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.415248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.415248 (E_RNA) where: Base-Base interactions energy: -245.933 where: short stacking energy: -99.740 Base-Backbone interact. energy: 0.434 local terms energy: -108.916023 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -23.003 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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -346.615820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.615820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.615820 (E_RNA) where: Base-Base interactions energy: -235.541 where: short stacking energy: -97.684 Base-Backbone interact. energy: -0.168 local terms energy: -110.906600 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -27.144 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -316.202775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.202775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.202775 (E_RNA) where: Base-Base interactions energy: -217.067 where: short stacking energy: -89.127 Base-Backbone interact. energy: -0.226 local terms energy: -98.909350 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -283.676811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.676811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.676811 (E_RNA) where: Base-Base interactions energy: -188.297 where: short stacking energy: -92.289 Base-Backbone interact. energy: -0.669 local terms energy: -94.710734 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -23.032 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: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -255.057200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.057200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.057200 (E_RNA) where: Base-Base interactions energy: -166.800 where: short stacking energy: -73.380 Base-Backbone interact. energy: -0.104 local terms energy: -88.153447 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -127.365886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.365886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.365886 (E_RNA) where: Base-Base interactions energy: -55.202 where: short stacking energy: -45.388 Base-Backbone interact. energy: -0.102 local terms energy: -72.062491 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -189.695889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.695889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.695889 (E_RNA) where: Base-Base interactions energy: -106.667 where: short stacking energy: -58.198 Base-Backbone interact. energy: 2.108 local terms energy: -85.137289 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -10.476 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: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -363.924772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.924772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.924772 (E_RNA) where: Base-Base interactions energy: -252.239 where: short stacking energy: -100.298 Base-Backbone interact. energy: 0.457 local terms energy: -112.141956 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -25.387 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: 178 Temperature: 0.950000 Total energy: -351.708884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.708884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.708884 (E_RNA) where: Base-Base interactions energy: -229.768 where: short stacking energy: -102.832 Base-Backbone interact. energy: -0.027 local terms energy: -121.913879 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -33.373 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: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -366.171298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.171298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.171298 (E_RNA) where: Base-Base interactions energy: -256.577 where: short stacking energy: -95.207 Base-Backbone interact. energy: -0.484 local terms energy: -109.110135 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -336.522669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.522669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.522669 (E_RNA) where: Base-Base interactions energy: -229.719 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.384 local terms energy: -106.419909 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -336.147386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.147386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.147386 (E_RNA) where: Base-Base interactions energy: -223.455 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.353 local terms energy: -112.340147 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -28.454 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: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -333.093863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.093863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.093863 (E_RNA) where: Base-Base interactions energy: -229.988 where: short stacking energy: -85.746 Base-Backbone interact. energy: -0.564 local terms energy: -102.541897 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -19.720 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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -264.275376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.275376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.275376 (E_RNA) where: Base-Base interactions energy: -179.592 where: short stacking energy: -80.729 Base-Backbone interact. energy: -0.178 local terms energy: -84.505124 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -11.474 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -17.688 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -276.212195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.212195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.212195 (E_RNA) where: Base-Base interactions energy: -178.933 where: short stacking energy: -94.094 Base-Backbone interact. energy: -0.524 local terms energy: -96.754493 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -195.644839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.644839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.644839 (E_RNA) where: Base-Base interactions energy: -114.257 where: short stacking energy: -60.149 Base-Backbone interact. energy: -0.266 local terms energy: -81.121792 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -8.097 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -121.401463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.401463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.401463 (E_RNA) where: Base-Base interactions energy: -49.495 where: short stacking energy: -49.495 Base-Backbone interact. energy: 0.235 local terms energy: -72.141982 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -364.715006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.715006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.715006 (E_RNA) where: Base-Base interactions energy: -247.292 where: short stacking energy: -101.802 Base-Backbone interact. energy: -0.109 local terms energy: -117.314814 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -27.074 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -353.526127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.526127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.526127 (E_RNA) where: Base-Base interactions energy: -238.158 where: short stacking energy: -107.495 Base-Backbone interact. energy: -0.176 local terms energy: -115.192561 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -33.835 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: 179 Temperature: 1.000000 Total energy: -359.464699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.464699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.464699 (E_RNA) where: Base-Base interactions energy: -249.012 where: short stacking energy: -103.211 Base-Backbone interact. energy: -1.363 local terms energy: -109.089965 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -342.669451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.669451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.669451 (E_RNA) where: Base-Base interactions energy: -232.804 where: short stacking energy: -110.414 Base-Backbone interact. energy: 2.131 local terms energy: -111.997051 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -317.352161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.352161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.352161 (E_RNA) where: Base-Base interactions energy: -207.653 where: short stacking energy: -80.502 Base-Backbone interact. energy: -1.958 local terms energy: -107.740852 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -24.371 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -265.699981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.699981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.699981 (E_RNA) where: Base-Base interactions energy: -177.388 where: short stacking energy: -83.734 Base-Backbone interact. energy: -0.009 local terms energy: -88.303572 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -311.690103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.690103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.690103 (E_RNA) where: Base-Base interactions energy: -217.655 where: short stacking energy: -86.489 Base-Backbone interact. energy: -0.373 local terms energy: -93.662164 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -25.555 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -262.088085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.088085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.088085 (E_RNA) where: Base-Base interactions energy: -168.176 where: short stacking energy: -90.128 Base-Backbone interact. energy: -0.275 local terms energy: -93.636662 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -218.706244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.706244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.706244 (E_RNA) where: Base-Base interactions energy: -121.784 where: short stacking energy: -59.417 Base-Backbone interact. energy: -0.451 local terms energy: -96.471237 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -128.454845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.454845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.454845 (E_RNA) where: Base-Base interactions energy: -49.964 where: short stacking energy: -44.565 Base-Backbone interact. energy: -0.443 local terms energy: -78.047550 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -14.427 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -366.145910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.145910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.145910 (E_RNA) where: Base-Base interactions energy: -251.833 where: short stacking energy: -95.258 Base-Backbone interact. energy: -0.284 local terms energy: -114.028694 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -24.640 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: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -354.961219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.961219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.961219 (E_RNA) where: Base-Base interactions energy: -236.581 where: short stacking energy: -108.951 Base-Backbone interact. energy: 0.060 local terms energy: -118.439686 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -354.457446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.457446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.457446 (E_RNA) where: Base-Base interactions energy: -238.881 where: short stacking energy: -93.223 Base-Backbone interact. energy: -0.799 local terms energy: -114.777308 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -26.650 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -345.106076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.106076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.106076 (E_RNA) where: Base-Base interactions energy: -236.766 where: short stacking energy: -105.498 Base-Backbone interact. energy: -1.231 local terms energy: -107.109054 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -29.627 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -320.377407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.377407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.377407 (E_RNA) where: Base-Base interactions energy: -227.342 where: short stacking energy: -96.270 Base-Backbone interact. energy: 5.569 local terms energy: -98.604061 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -29.957 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: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -290.446985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.446985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.446985 (E_RNA) where: Base-Base interactions energy: -173.411 where: short stacking energy: -84.784 Base-Backbone interact. energy: -0.441 local terms energy: -116.595254 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -275.400858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.400858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.400858 (E_RNA) where: Base-Base interactions energy: -179.242 where: short stacking energy: -84.829 Base-Backbone interact. energy: -0.781 local terms energy: -95.377232 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -24.561 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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -307.398022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.398022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.398022 (E_RNA) where: Base-Base interactions energy: -227.041 where: short stacking energy: -93.963 Base-Backbone interact. energy: -1.125 local terms energy: -79.232128 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -188.475323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.475323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.475323 (E_RNA) where: Base-Base interactions energy: -108.218 where: short stacking energy: -46.766 Base-Backbone interact. energy: -0.474 local terms energy: -79.783626 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -121.569942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.569942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.569942 (E_RNA) where: Base-Base interactions energy: -39.081 where: short stacking energy: -39.040 Base-Backbone interact. energy: -0.218 local terms energy: -82.271021 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -367.903243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.903243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.903243 (E_RNA) where: Base-Base interactions energy: -268.458 where: short stacking energy: -108.279 Base-Backbone interact. energy: 0.890 local terms energy: -100.335628 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -367.613615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.613615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.613615 (E_RNA) where: Base-Base interactions energy: -252.180 where: short stacking energy: -103.705 Base-Backbone interact. energy: -0.380 local terms energy: -115.053157 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -351.382210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.382210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.382210 (E_RNA) where: Base-Base interactions energy: -244.889 where: short stacking energy: -116.708 Base-Backbone interact. energy: -0.279 local terms energy: -106.214991 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -345.139161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.139161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.139161 (E_RNA) where: Base-Base interactions energy: -228.844 where: short stacking energy: -100.367 Base-Backbone interact. energy: -0.035 local terms energy: -116.260770 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -324.535998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.535998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.535998 (E_RNA) where: Base-Base interactions energy: -222.668 where: short stacking energy: -104.173 Base-Backbone interact. energy: -0.181 local terms energy: -101.686672 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -294.613327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.613327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.613327 (E_RNA) where: Base-Base interactions energy: -186.653 where: short stacking energy: -98.770 Base-Backbone interact. energy: -2.088 local terms energy: -105.872564 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -263.651763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.651763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.651763 (E_RNA) where: Base-Base interactions energy: -170.773 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.300 local terms energy: -92.578885 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -18.198 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -304.996614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.996614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.996614 (E_RNA) where: Base-Base interactions energy: -208.819 where: short stacking energy: -85.014 Base-Backbone interact. energy: 0.024 local terms energy: -96.201522 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -26.893 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: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -242.644864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.644864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.644864 (E_RNA) where: Base-Base interactions energy: -150.682 where: short stacking energy: -74.019 Base-Backbone interact. energy: 0.478 local terms energy: -92.440718 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -114.863288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.863288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.863288 (E_RNA) where: Base-Base interactions energy: -41.942 where: short stacking energy: -40.542 Base-Backbone interact. energy: -0.055 local terms energy: -72.866720 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -366.831408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.831408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.831408 (E_RNA) where: Base-Base interactions energy: -256.900 where: short stacking energy: -98.995 Base-Backbone interact. energy: 0.776 local terms energy: -110.708295 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -13.379 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: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -369.373143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.373143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.373143 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -106.295 Base-Backbone interact. energy: -0.680 local terms energy: -113.336572 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -362.021901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.021901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.021901 (E_RNA) where: Base-Base interactions energy: -244.614 where: short stacking energy: -111.474 Base-Backbone interact. energy: -2.300 local terms energy: -115.107323 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -349.790500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.790500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.790500 (E_RNA) where: Base-Base interactions energy: -237.775 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.197 local terms energy: -111.817900 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -32.011 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -331.040736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.040736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.040736 (E_RNA) where: Base-Base interactions energy: -228.481 where: short stacking energy: -100.267 Base-Backbone interact. energy: -0.153 local terms energy: -102.407075 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -24.273 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -286.428607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.428607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.428607 (E_RNA) where: Base-Base interactions energy: -180.031 where: short stacking energy: -91.636 Base-Backbone interact. energy: 0.699 local terms energy: -107.096149 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -304.534075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.534075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.534075 (E_RNA) where: Base-Base interactions energy: -203.207 where: short stacking energy: -87.273 Base-Backbone interact. energy: -1.507 local terms energy: -99.820705 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -263.199840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.199840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.199840 (E_RNA) where: Base-Base interactions energy: -170.332 where: short stacking energy: -66.396 Base-Backbone interact. energy: -2.526 local terms energy: -90.341514 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -229.745244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.745244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.745244 (E_RNA) where: Base-Base interactions energy: -148.000 where: short stacking energy: -65.696 Base-Backbone interact. energy: -0.734 local terms energy: -81.011445 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -109.473262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.473262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.473262 (E_RNA) where: Base-Base interactions energy: -44.918 where: short stacking energy: -36.269 Base-Backbone interact. energy: -0.192 local terms energy: -64.363131 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -373.275785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.275785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.275785 (E_RNA) where: Base-Base interactions energy: -262.463 where: short stacking energy: -108.889 Base-Backbone interact. energy: -1.418 local terms energy: -109.394805 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -28.072 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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -367.833367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.833367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.833367 (E_RNA) where: Base-Base interactions energy: -253.742 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.428 local terms energy: -113.663891 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -358.923578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.923578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.923578 (E_RNA) where: Base-Base interactions energy: -245.378 where: short stacking energy: -119.334 Base-Backbone interact. energy: 0.026 local terms energy: -113.572145 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -332.860439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.860439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.860439 (E_RNA) where: Base-Base interactions energy: -224.175 where: short stacking energy: -94.841 Base-Backbone interact. energy: -0.290 local terms energy: -108.395940 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -25.197 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: 183 Temperature: 1.100000 Total energy: -327.653692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.653692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.653692 (E_RNA) where: Base-Base interactions energy: -224.679 where: short stacking energy: -100.829 Base-Backbone interact. energy: -0.407 local terms energy: -102.567962 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -329.837575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.837575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.837575 (E_RNA) where: Base-Base interactions energy: -233.343 where: short stacking energy: -87.189 Base-Backbone interact. energy: -0.093 local terms energy: -96.401920 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -266.561611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.561611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.561611 (E_RNA) where: Base-Base interactions energy: -172.033 where: short stacking energy: -86.275 Base-Backbone interact. energy: -0.130 local terms energy: -94.397981 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -273.721918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.721918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.721918 (E_RNA) where: Base-Base interactions energy: -176.510 where: short stacking energy: -82.600 Base-Backbone interact. energy: 1.882 local terms energy: -99.094212 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -255.720267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.720267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.720267 (E_RNA) where: Base-Base interactions energy: -158.418 where: short stacking energy: -82.532 Base-Backbone interact. energy: -0.920 local terms energy: -96.382810 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -106.449801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.449801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.449801 (E_RNA) where: Base-Base interactions energy: -31.439 where: short stacking energy: -24.211 Base-Backbone interact. energy: 0.078 local terms energy: -75.088039 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: 3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -375.918459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.918459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.918459 (E_RNA) where: Base-Base interactions energy: -257.640 where: short stacking energy: -101.847 Base-Backbone interact. energy: -0.770 local terms energy: -117.508436 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -361.085466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.085466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.085466 (E_RNA) where: Base-Base interactions energy: -243.907 where: short stacking energy: -98.536 Base-Backbone interact. energy: -0.393 local terms energy: -116.785434 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -16.294 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: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -335.506744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.506744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.506744 (E_RNA) where: Base-Base interactions energy: -220.903 where: short stacking energy: -92.289 Base-Backbone interact. energy: 0.534 local terms energy: -115.137563 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -360.655954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.655954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.655954 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -115.753 Base-Backbone interact. energy: -0.038 local terms energy: -111.522281 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -348.769815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.769815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.769815 (E_RNA) where: Base-Base interactions energy: -236.361 where: short stacking energy: -91.664 Base-Backbone interact. energy: -1.029 local terms energy: -111.379570 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -19.985 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: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -321.931433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.931433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.931433 (E_RNA) where: Base-Base interactions energy: -217.369 where: short stacking energy: -91.214 Base-Backbone interact. energy: -0.869 local terms energy: -103.693110 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -271.336022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.336022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.336022 (E_RNA) where: Base-Base interactions energy: -174.438 where: short stacking energy: -76.629 Base-Backbone interact. energy: -0.482 local terms energy: -96.416361 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -24.722 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: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -294.268375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.268375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.268375 (E_RNA) where: Base-Base interactions energy: -207.739 where: short stacking energy: -90.664 Base-Backbone interact. energy: 0.546 local terms energy: -87.075355 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -234.240513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.240513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.240513 (E_RNA) where: Base-Base interactions energy: -151.520 where: short stacking energy: -71.794 Base-Backbone interact. energy: -0.198 local terms energy: -82.522533 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -109.344432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.344432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.344432 (E_RNA) where: Base-Base interactions energy: -49.652 where: short stacking energy: -32.593 Base-Backbone interact. energy: 2.146 local terms energy: -61.838452 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: 4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -378.649512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.649512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.649512 (E_RNA) where: Base-Base interactions energy: -273.919 where: short stacking energy: -103.854 Base-Backbone interact. energy: 0.294 local terms energy: -105.024210 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -26.698 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: 185 Temperature: 0.950000 Total energy: -329.621145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.621145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.621145 (E_RNA) where: Base-Base interactions energy: -220.391 where: short stacking energy: -94.768 Base-Backbone interact. energy: 0.351 local terms energy: -109.581211 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -360.533573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.533573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.533573 (E_RNA) where: Base-Base interactions energy: -251.318 where: short stacking energy: -99.173 Base-Backbone interact. energy: -0.299 local terms energy: -108.916865 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -23.090 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -353.339056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.339056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.339056 (E_RNA) where: Base-Base interactions energy: -241.212 where: short stacking energy: -92.509 Base-Backbone interact. energy: -0.290 local terms energy: -111.836905 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -344.457319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.457319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.457319 (E_RNA) where: Base-Base interactions energy: -231.251 where: short stacking energy: -105.419 Base-Backbone interact. energy: 0.609 local terms energy: -113.814594 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -31.318 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -330.478985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.478985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.478985 (E_RNA) where: Base-Base interactions energy: -221.590 where: short stacking energy: -100.911 Base-Backbone interact. energy: -0.818 local terms energy: -108.071028 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -33.816 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: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -261.816537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.816537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.816537 (E_RNA) where: Base-Base interactions energy: -164.687 where: short stacking energy: -83.275 Base-Backbone interact. energy: -1.597 local terms energy: -95.531972 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -265.723832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.723832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.723832 (E_RNA) where: Base-Base interactions energy: -162.100 where: short stacking energy: -78.133 Base-Backbone interact. energy: -1.483 local terms energy: -102.140329 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -224.732981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.732981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.732981 (E_RNA) where: Base-Base interactions energy: -143.423 where: short stacking energy: -54.463 Base-Backbone interact. energy: -0.567 local terms energy: -80.742872 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -106.066767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.066767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.066767 (E_RNA) where: Base-Base interactions energy: -39.815 where: short stacking energy: -28.907 Base-Backbone interact. energy: -1.330 local terms energy: -64.921739 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: 4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -372.134719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.134719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.134719 (E_RNA) where: Base-Base interactions energy: -253.453 where: short stacking energy: -98.705 Base-Backbone interact. energy: -0.546 local terms energy: -118.135769 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -342.115584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.115584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.115584 (E_RNA) where: Base-Base interactions energy: -230.740 where: short stacking energy: -94.802 Base-Backbone interact. energy: -0.279 local terms energy: -111.096954 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -352.695048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.695048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.695048 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -90.637 Base-Backbone interact. energy: -0.296 local terms energy: -107.592533 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -359.363720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.363720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.363720 (E_RNA) where: Base-Base interactions energy: -255.991 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.873 local terms energy: -102.499787 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -352.939854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.939854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.939854 (E_RNA) where: Base-Base interactions energy: -242.058 where: short stacking energy: -102.517 Base-Backbone interact. energy: 0.369 local terms energy: -111.250687 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -31.085 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: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -320.889372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.889372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.889372 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -85.203 Base-Backbone interact. energy: -0.230 local terms energy: -103.460811 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -25.975 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: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -277.985788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.985788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.985788 (E_RNA) where: Base-Base interactions energy: -190.544 where: short stacking energy: -96.046 Base-Backbone interact. energy: -0.182 local terms energy: -87.259337 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -257.934877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.934877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.934877 (E_RNA) where: Base-Base interactions energy: -175.803 where: short stacking energy: -86.236 Base-Backbone interact. energy: -0.072 local terms energy: -82.060445 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -234.849373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.849373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.849373 (E_RNA) where: Base-Base interactions energy: -152.249 where: short stacking energy: -72.377 Base-Backbone interact. energy: -0.980 local terms energy: -81.620979 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -112.191311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.191311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.191311 (E_RNA) where: Base-Base interactions energy: -37.192 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.683 local terms energy: -74.316242 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -376.005199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.005199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.005199 (E_RNA) where: Base-Base interactions energy: -260.872 where: short stacking energy: -96.149 Base-Backbone interact. energy: -0.276 local terms energy: -114.856922 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -358.153831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.153831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.153831 (E_RNA) where: Base-Base interactions energy: -251.115 where: short stacking energy: -94.777 Base-Backbone interact. energy: -0.073 local terms energy: -106.966037 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -343.160017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.160017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.160017 (E_RNA) where: Base-Base interactions energy: -237.052 where: short stacking energy: -102.770 Base-Backbone interact. energy: 0.976 local terms energy: -107.084657 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -336.138508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.138508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.138508 (E_RNA) where: Base-Base interactions energy: -227.312 where: short stacking energy: -98.327 Base-Backbone interact. energy: -0.088 local terms energy: -108.738453 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -344.004707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.004707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.004707 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.419 local terms energy: -103.445320 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -286.752901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.752901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.752901 (E_RNA) where: Base-Base interactions energy: -195.451 where: short stacking energy: -80.113 Base-Backbone interact. energy: 3.108 local terms energy: -94.409475 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -313.507761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.507761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.507761 (E_RNA) where: Base-Base interactions energy: -215.720 where: short stacking energy: -94.204 Base-Backbone interact. energy: -0.150 local terms energy: -97.637567 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -270.283731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.283731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.283731 (E_RNA) where: Base-Base interactions energy: -174.917 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.284 local terms energy: -95.083069 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -21.844 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: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -211.802685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.802685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.802685 (E_RNA) where: Base-Base interactions energy: -124.809 where: short stacking energy: -65.051 Base-Backbone interact. energy: -0.618 local terms energy: -86.376110 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -107.281336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.281336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.281336 (E_RNA) where: Base-Base interactions energy: -31.553 where: short stacking energy: -30.173 Base-Backbone interact. energy: -0.520 local terms energy: -75.207881 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -15.274 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: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -376.474247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.474247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.474247 (E_RNA) where: Base-Base interactions energy: -258.781 where: short stacking energy: -102.031 Base-Backbone interact. energy: -0.898 local terms energy: -116.795355 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -27.517 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: 188 Temperature: 0.950000 Total energy: -369.486182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.486182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.486182 (E_RNA) where: Base-Base interactions energy: -251.991 where: short stacking energy: -100.826 Base-Backbone interact. energy: -0.892 local terms energy: -116.603816 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -25.815 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: 188 Temperature: 1.000000 Total energy: -346.940249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.940249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.940249 (E_RNA) where: Base-Base interactions energy: -237.889 where: short stacking energy: -101.359 Base-Backbone interact. energy: -0.851 local terms energy: -108.200139 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -342.959893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.959893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.959893 (E_RNA) where: Base-Base interactions energy: -241.088 where: short stacking energy: -103.001 Base-Backbone interact. energy: 0.795 local terms energy: -102.667195 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -353.141981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.141981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.141981 (E_RNA) where: Base-Base interactions energy: -247.375 where: short stacking energy: -103.185 Base-Backbone interact. energy: -0.515 local terms energy: -105.251736 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -268.811282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.811282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.811282 (E_RNA) where: Base-Base interactions energy: -173.167 where: short stacking energy: -83.016 Base-Backbone interact. energy: -0.577 local terms energy: -95.067036 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -20.718 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: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -310.403544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.403544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.403544 (E_RNA) where: Base-Base interactions energy: -214.461 where: short stacking energy: -86.547 Base-Backbone interact. energy: -0.345 local terms energy: -95.597370 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -262.412430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.412430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.412430 (E_RNA) where: Base-Base interactions energy: -171.732 where: short stacking energy: -78.348 Base-Backbone interact. energy: 0.042 local terms energy: -90.722324 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -188.242941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.242941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.242941 (E_RNA) where: Base-Base interactions energy: -119.295 where: short stacking energy: -67.079 Base-Backbone interact. energy: -0.510 local terms energy: -68.437594 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -124.207529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.207529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.207529 (E_RNA) where: Base-Base interactions energy: -61.023 where: short stacking energy: -43.673 Base-Backbone interact. energy: -0.643 local terms energy: -62.541219 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: 0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -377.789590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.789590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.789590 (E_RNA) where: Base-Base interactions energy: -263.525 where: short stacking energy: -103.358 Base-Backbone interact. energy: -0.569 local terms energy: -113.694756 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -26.722 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: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -369.334890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.334890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.334890 (E_RNA) where: Base-Base interactions energy: -250.236 where: short stacking energy: -99.381 Base-Backbone interact. energy: 0.396 local terms energy: -119.495153 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -26.975 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -337.782557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.782557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.782557 (E_RNA) where: Base-Base interactions energy: -237.802 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.716 local terms energy: -99.264014 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -339.161710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.161710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.161710 (E_RNA) where: Base-Base interactions energy: -237.748 where: short stacking energy: -99.137 Base-Backbone interact. energy: -0.187 local terms energy: -101.226851 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -20.783 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: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -345.377726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377726 (E_RNA) where: Base-Base interactions energy: -235.627 where: short stacking energy: -103.968 Base-Backbone interact. energy: -0.098 local terms energy: -109.653507 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -310.090216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.090216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.090216 (E_RNA) where: Base-Base interactions energy: -213.070 where: short stacking energy: -96.831 Base-Backbone interact. energy: -0.407 local terms energy: -96.613037 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -21.092 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -263.762825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.762825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.762825 (E_RNA) where: Base-Base interactions energy: -161.165 where: short stacking energy: -72.686 Base-Backbone interact. energy: -0.042 local terms energy: -102.556469 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -253.925365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.925365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.925365 (E_RNA) where: Base-Base interactions energy: -163.791 where: short stacking energy: -79.020 Base-Backbone interact. energy: -0.469 local terms energy: -89.664716 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -221.823487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.823487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.823487 (E_RNA) where: Base-Base interactions energy: -139.393 where: short stacking energy: -65.515 Base-Backbone interact. energy: -0.669 local terms energy: -81.761908 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -12.148 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -104.550389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.550389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.550389 (E_RNA) where: Base-Base interactions energy: -54.211 where: short stacking energy: -29.067 Base-Backbone interact. energy: -0.610 local terms energy: -49.729488 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: 6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -373.756423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.756423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.756423 (E_RNA) where: Base-Base interactions energy: -258.320 where: short stacking energy: -104.060 Base-Backbone interact. energy: -0.374 local terms energy: -115.063098 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -368.326492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.326492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.326492 (E_RNA) where: Base-Base interactions energy: -254.012 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.112 local terms energy: -114.202905 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -28.354 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: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -351.876336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.876336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.876336 (E_RNA) where: Base-Base interactions energy: -237.578 where: short stacking energy: -95.433 Base-Backbone interact. energy: -0.106 local terms energy: -114.192591 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -344.845997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.845997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.845997 (E_RNA) where: Base-Base interactions energy: -231.664 where: short stacking energy: -104.554 Base-Backbone interact. energy: -2.722 local terms energy: -110.459281 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -331.651462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.651462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.651462 (E_RNA) where: Base-Base interactions energy: -232.630 where: short stacking energy: -111.747 Base-Backbone interact. energy: 0.111 local terms energy: -99.131922 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -25.965 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -323.760090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.760090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.760090 (E_RNA) where: Base-Base interactions energy: -213.488 where: short stacking energy: -88.053 Base-Backbone interact. energy: -0.108 local terms energy: -110.163380 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -24.424 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: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -235.361449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.361449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.361449 (E_RNA) where: Base-Base interactions energy: -139.025 where: short stacking energy: -61.898 Base-Backbone interact. energy: 0.647 local terms energy: -96.982823 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -275.821463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.821463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.821463 (E_RNA) where: Base-Base interactions energy: -181.390 where: short stacking energy: -88.267 Base-Backbone interact. energy: -0.093 local terms energy: -94.338956 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -25.864 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: 190 Temperature: 1.300000 Total energy: -216.860106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.860106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.860106 (E_RNA) where: Base-Base interactions energy: -140.457 where: short stacking energy: -73.254 Base-Backbone interact. energy: -0.355 local terms energy: -76.047398 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -12.507 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: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -115.729499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.729499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.729499 (E_RNA) where: Base-Base interactions energy: -42.911 where: short stacking energy: -33.375 Base-Backbone interact. energy: -0.327 local terms energy: -72.491360 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -2.378 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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -388.980166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.980166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.980166 (E_RNA) where: Base-Base interactions energy: -274.671 where: short stacking energy: -107.591 Base-Backbone interact. energy: -0.706 local terms energy: -113.603047 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -29.319 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: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -350.529485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.529485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.529485 (E_RNA) where: Base-Base interactions energy: -244.239 where: short stacking energy: -100.622 Base-Backbone interact. energy: -0.710 local terms energy: -105.580308 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -20.366 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -348.196246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.196246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.196246 (E_RNA) where: Base-Base interactions energy: -240.156 where: short stacking energy: -95.333 Base-Backbone interact. energy: -0.155 local terms energy: -107.885369 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -336.986547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.986547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.986547 (E_RNA) where: Base-Base interactions energy: -229.591 where: short stacking energy: -92.793 Base-Backbone interact. energy: -0.662 local terms energy: -106.733457 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -329.618789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.618789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.618789 (E_RNA) where: Base-Base interactions energy: -221.679 where: short stacking energy: -98.289 Base-Backbone interact. energy: -0.349 local terms energy: -107.590622 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -26.756 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -314.843935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.843935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.843935 (E_RNA) where: Base-Base interactions energy: -209.086 where: short stacking energy: -90.066 Base-Backbone interact. energy: -0.178 local terms energy: -105.579956 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -23.304 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: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -274.014011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.014011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.014011 (E_RNA) where: Base-Base interactions energy: -177.912 where: short stacking energy: -84.096 Base-Backbone interact. energy: -0.149 local terms energy: -95.952782 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -271.459688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.459688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.459688 (E_RNA) where: Base-Base interactions energy: -183.880 where: short stacking energy: -76.060 Base-Backbone interact. energy: -0.147 local terms energy: -87.432187 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -19.958 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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -200.908841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.908841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.908841 (E_RNA) where: Base-Base interactions energy: -119.212 where: short stacking energy: -66.683 Base-Backbone interact. energy: -0.195 local terms energy: -81.501417 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -117.637576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.637576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.637576 (E_RNA) where: Base-Base interactions energy: -53.485 where: short stacking energy: -42.053 Base-Backbone interact. energy: -0.485 local terms energy: -63.668167 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -370.163479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.163479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.163479 (E_RNA) where: Base-Base interactions energy: -263.061 where: short stacking energy: -99.870 Base-Backbone interact. energy: -1.599 local terms energy: -105.503999 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -22.663 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -347.556840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.556840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.556840 (E_RNA) where: Base-Base interactions energy: -252.445 where: short stacking energy: -96.782 Base-Backbone interact. energy: 2.846 local terms energy: -97.957422 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -20.974 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: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -345.825136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.825136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.825136 (E_RNA) where: Base-Base interactions energy: -233.903 where: short stacking energy: -109.060 Base-Backbone interact. energy: -0.155 local terms energy: -111.766682 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -19.972 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: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -358.814266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.814266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.814266 (E_RNA) where: Base-Base interactions energy: -249.102 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.207 local terms energy: -109.505182 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -22.308 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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -325.423663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.423663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.423663 (E_RNA) where: Base-Base interactions energy: -223.167 where: short stacking energy: -96.696 Base-Backbone interact. energy: -2.718 local terms energy: -99.539136 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -316.915956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.915956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.915956 (E_RNA) where: Base-Base interactions energy: -213.951 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.595 local terms energy: -102.369925 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -256.931971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.931971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.931971 (E_RNA) where: Base-Base interactions energy: -166.012 where: short stacking energy: -78.528 Base-Backbone interact. energy: -0.045 local terms energy: -90.875833 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -289.583205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.583205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.583205 (E_RNA) where: Base-Base interactions energy: -186.449 where: short stacking energy: -95.934 Base-Backbone interact. energy: -0.045 local terms energy: -103.088461 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -200.511977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.511977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.511977 (E_RNA) where: Base-Base interactions energy: -122.032 where: short stacking energy: -62.691 Base-Backbone interact. energy: -0.679 local terms energy: -77.800649 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -109.051019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.051019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.051019 (E_RNA) where: Base-Base interactions energy: -36.962 where: short stacking energy: -34.913 Base-Backbone interact. energy: -0.194 local terms energy: -71.894458 where: bonds (distance) C4'-P energy: -8.858 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -373.946591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.946591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.946591 (E_RNA) where: Base-Base interactions energy: -262.905 where: short stacking energy: -103.915 Base-Backbone interact. energy: -0.033 local terms energy: -111.008435 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -361.560110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.560110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.560110 (E_RNA) where: Base-Base interactions energy: -247.856 where: short stacking energy: -91.681 Base-Backbone interact. energy: -0.601 local terms energy: -113.103177 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -25.372 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -336.839347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.839347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.839347 (E_RNA) where: Base-Base interactions energy: -222.096 where: short stacking energy: -109.412 Base-Backbone interact. energy: 0.969 local terms energy: -115.711790 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -335.621344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.621344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.621344 (E_RNA) where: Base-Base interactions energy: -226.911 where: short stacking energy: -101.022 Base-Backbone interact. energy: -0.564 local terms energy: -108.146160 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -355.816967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.816967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.816967 (E_RNA) where: Base-Base interactions energy: -239.390 where: short stacking energy: -98.956 Base-Backbone interact. energy: -0.341 local terms energy: -116.085094 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -268.480115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.480115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.480115 (E_RNA) where: Base-Base interactions energy: -175.639 where: short stacking energy: -83.953 Base-Backbone interact. energy: 0.079 local terms energy: -92.919757 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -300.841813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.841813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.841813 (E_RNA) where: Base-Base interactions energy: -197.699 where: short stacking energy: -84.546 Base-Backbone interact. energy: -1.036 local terms energy: -102.106224 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -28.335 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -229.230659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.230659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.230659 (E_RNA) where: Base-Base interactions energy: -136.848 where: short stacking energy: -62.402 Base-Backbone interact. energy: -0.810 local terms energy: -91.573479 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -12.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -259.319077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.319077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.319077 (E_RNA) where: Base-Base interactions energy: -167.175 where: short stacking energy: -78.142 Base-Backbone interact. energy: -0.783 local terms energy: -91.361095 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -103.333185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.333185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.333185 (E_RNA) where: Base-Base interactions energy: -39.868 where: short stacking energy: -38.597 Base-Backbone interact. energy: -0.318 local terms energy: -63.147194 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -363.161974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.161974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.161974 (E_RNA) where: Base-Base interactions energy: -249.929 where: short stacking energy: -98.820 Base-Backbone interact. energy: -0.194 local terms energy: -113.039080 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -378.969991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.969991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.969991 (E_RNA) where: Base-Base interactions energy: -254.393 where: short stacking energy: -102.521 Base-Backbone interact. energy: -0.434 local terms energy: -124.143104 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -336.769565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.769565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.769565 (E_RNA) where: Base-Base interactions energy: -222.830 where: short stacking energy: -103.282 Base-Backbone interact. energy: -0.274 local terms energy: -113.666062 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -337.239788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.239788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.239788 (E_RNA) where: Base-Base interactions energy: -234.671 where: short stacking energy: -106.835 Base-Backbone interact. energy: 0.858 local terms energy: -103.427492 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -336.277767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.277767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.277767 (E_RNA) where: Base-Base interactions energy: -229.188 where: short stacking energy: -86.864 Base-Backbone interact. energy: -0.499 local terms energy: -106.590738 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -264.425158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.425158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.425158 (E_RNA) where: Base-Base interactions energy: -164.617 where: short stacking energy: -79.000 Base-Backbone interact. energy: -0.069 local terms energy: -99.739049 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -312.725170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.725170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.725170 (E_RNA) where: Base-Base interactions energy: -210.408 where: short stacking energy: -91.246 Base-Backbone interact. energy: -0.270 local terms energy: -102.046915 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -233.751868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.751868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.751868 (E_RNA) where: Base-Base interactions energy: -145.087 where: short stacking energy: -71.537 Base-Backbone interact. energy: 1.950 local terms energy: -90.615040 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -245.286059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.286059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.286059 (E_RNA) where: Base-Base interactions energy: -162.802 where: short stacking energy: -75.338 Base-Backbone interact. energy: -0.225 local terms energy: -82.259189 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -11.657 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -17.872 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -110.797793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.797793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.797793 (E_RNA) where: Base-Base interactions energy: -34.601 where: short stacking energy: -31.028 Base-Backbone interact. energy: -0.332 local terms energy: -75.864613 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -3.653 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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -371.140726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.140726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.140726 (E_RNA) where: Base-Base interactions energy: -249.304 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.128 local terms energy: -121.708990 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -359.377927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.377927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.377927 (E_RNA) where: Base-Base interactions energy: -249.962 where: short stacking energy: -100.955 Base-Backbone interact. energy: -0.778 local terms energy: -108.638605 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -342.285763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.285763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.285763 (E_RNA) where: Base-Base interactions energy: -240.836 where: short stacking energy: -101.921 Base-Backbone interact. energy: -0.268 local terms energy: -101.182381 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -346.722256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.722256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.722256 (E_RNA) where: Base-Base interactions energy: -240.460 where: short stacking energy: -96.134 Base-Backbone interact. energy: -0.526 local terms energy: -105.736735 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -326.726208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.726208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.726208 (E_RNA) where: Base-Base interactions energy: -223.989 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.180 local terms energy: -102.557356 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -316.751543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.751543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.751543 (E_RNA) where: Base-Base interactions energy: -219.222 where: short stacking energy: -90.687 Base-Backbone interact. energy: -0.718 local terms energy: -96.811829 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -266.563906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.563906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.563906 (E_RNA) where: Base-Base interactions energy: -182.544 where: short stacking energy: -86.394 Base-Backbone interact. energy: 2.599 local terms energy: -86.619476 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -18.804 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: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -251.306997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.306997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.306997 (E_RNA) where: Base-Base interactions energy: -165.345 where: short stacking energy: -85.042 Base-Backbone interact. energy: -0.274 local terms energy: -85.687713 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -20.998 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: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -204.670575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.670575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.670575 (E_RNA) where: Base-Base interactions energy: -113.684 where: short stacking energy: -53.141 Base-Backbone interact. energy: -0.177 local terms energy: -90.810002 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -117.509302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.509302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.509302 (E_RNA) where: Base-Base interactions energy: -36.314 where: short stacking energy: -31.868 Base-Backbone interact. energy: -0.453 local terms energy: -80.742580 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -354.938416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.938416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.938416 (E_RNA) where: Base-Base interactions energy: -249.434 where: short stacking energy: -98.958 Base-Backbone interact. energy: -0.230 local terms energy: -105.274686 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -359.831914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.831914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.831914 (E_RNA) where: Base-Base interactions energy: -249.066 where: short stacking energy: -91.269 Base-Backbone interact. energy: -0.062 local terms energy: -110.704335 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -353.123812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.123812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.123812 (E_RNA) where: Base-Base interactions energy: -229.030 where: short stacking energy: -105.502 Base-Backbone interact. energy: -0.455 local terms energy: -123.638067 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -27.100 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -345.088246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.088246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.088246 (E_RNA) where: Base-Base interactions energy: -239.329 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.103 local terms energy: -105.657059 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -328.115545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.115545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.115545 (E_RNA) where: Base-Base interactions energy: -225.296 where: short stacking energy: -108.455 Base-Backbone interact. energy: -0.125 local terms energy: -102.694582 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -20.030 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: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -316.200111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.200111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.200111 (E_RNA) where: Base-Base interactions energy: -218.849 where: short stacking energy: -100.178 Base-Backbone interact. energy: 1.441 local terms energy: -98.792137 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -259.568313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.568313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.568313 (E_RNA) where: Base-Base interactions energy: -161.227 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.270 local terms energy: -98.071087 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -258.904847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.904847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.904847 (E_RNA) where: Base-Base interactions energy: -166.035 where: short stacking energy: -82.380 Base-Backbone interact. energy: -0.232 local terms energy: -92.637751 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -135.865019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.865019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.865019 (E_RNA) where: Base-Base interactions energy: -65.108 where: short stacking energy: -64.717 Base-Backbone interact. energy: 3.185 local terms energy: -73.942305 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -11.017 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: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -185.835134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.835134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.835134 (E_RNA) where: Base-Base interactions energy: -113.462 where: short stacking energy: -49.521 Base-Backbone interact. energy: 1.784 local terms energy: -74.157083 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -357.116859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.116859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.116859 (E_RNA) where: Base-Base interactions energy: -249.071 where: short stacking energy: -95.763 Base-Backbone interact. energy: -0.518 local terms energy: -107.527979 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -22.490 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: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -366.645402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.645402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.645402 (E_RNA) where: Base-Base interactions energy: -252.072 where: short stacking energy: -104.417 Base-Backbone interact. energy: -0.618 local terms energy: -113.955335 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -339.642934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.642934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.642934 (E_RNA) where: Base-Base interactions energy: -222.558 where: short stacking energy: -104.211 Base-Backbone interact. energy: -0.035 local terms energy: -117.049378 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -328.034078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.034078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.034078 (E_RNA) where: Base-Base interactions energy: -222.241 where: short stacking energy: -93.019 Base-Backbone interact. energy: -0.022 local terms energy: -105.770255 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -338.703545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.703545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.703545 (E_RNA) where: Base-Base interactions energy: -233.363 where: short stacking energy: -93.005 Base-Backbone interact. energy: -0.238 local terms energy: -105.103043 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -315.325654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.325654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.325654 (E_RNA) where: Base-Base interactions energy: -209.109 where: short stacking energy: -89.781 Base-Backbone interact. energy: -0.437 local terms energy: -105.780067 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -279.131519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.131519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.131519 (E_RNA) where: Base-Base interactions energy: -180.748 where: short stacking energy: -85.094 Base-Backbone interact. energy: -0.187 local terms energy: -98.196470 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -275.017187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.017187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.017187 (E_RNA) where: Base-Base interactions energy: -174.113 where: short stacking energy: -85.779 Base-Backbone interact. energy: -0.357 local terms energy: -100.546755 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -123.353061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.353061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.353061 (E_RNA) where: Base-Base interactions energy: -54.323 where: short stacking energy: -45.972 Base-Backbone interact. energy: -0.278 local terms energy: -68.752623 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -5.280 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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -181.167327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.167327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.167327 (E_RNA) where: Base-Base interactions energy: -105.888 where: short stacking energy: -56.581 Base-Backbone interact. energy: -0.430 local terms energy: -74.849739 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -11.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -371.261494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.261494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.261494 (E_RNA) where: Base-Base interactions energy: -252.397 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.900 local terms energy: -117.964060 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -361.057928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.057928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.057928 (E_RNA) where: Base-Base interactions energy: -247.092 where: short stacking energy: -100.178 Base-Backbone interact. energy: -0.396 local terms energy: -113.570309 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -340.900372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.900372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.900372 (E_RNA) where: Base-Base interactions energy: -229.141 where: short stacking energy: -95.984 Base-Backbone interact. energy: -0.071 local terms energy: -111.688438 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -340.115852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.115852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.115852 (E_RNA) where: Base-Base interactions energy: -228.804 where: short stacking energy: -104.838 Base-Backbone interact. energy: 3.212 local terms energy: -114.524038 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -25.454 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -328.242180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.242180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.242180 (E_RNA) where: Base-Base interactions energy: -234.586 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.198 local terms energy: -93.458332 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -320.982373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.982373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.982373 (E_RNA) where: Base-Base interactions energy: -218.950 where: short stacking energy: -97.037 Base-Backbone interact. energy: 0.834 local terms energy: -102.866139 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -24.611 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: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -275.414993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.414993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.414993 (E_RNA) where: Base-Base interactions energy: -182.304 where: short stacking energy: -78.602 Base-Backbone interact. energy: -0.101 local terms energy: -93.009371 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -272.234271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.234271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.234271 (E_RNA) where: Base-Base interactions energy: -182.311 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.912 local terms energy: -89.011257 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -210.561093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.561093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.561093 (E_RNA) where: Base-Base interactions energy: -133.983 where: short stacking energy: -64.623 Base-Backbone interact. energy: 0.518 local terms energy: -77.096427 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -130.445799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.445799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.445799 (E_RNA) where: Base-Base interactions energy: -62.465 where: short stacking energy: -29.133 Base-Backbone interact. energy: 1.779 local terms energy: -69.759855 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: 2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -369.697160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.697160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.697160 (E_RNA) where: Base-Base interactions energy: -258.980 where: short stacking energy: -96.195 Base-Backbone interact. energy: -0.782 local terms energy: -109.934628 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -356.478548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.478548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.478548 (E_RNA) where: Base-Base interactions energy: -245.747 where: short stacking energy: -93.220 Base-Backbone interact. energy: -0.569 local terms energy: -110.162631 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -355.040230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.040230 (E_RNA) where: Base-Base interactions energy: -232.979 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.652 local terms energy: -121.409486 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -33.634 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -352.862573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.862573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.862573 (E_RNA) where: Base-Base interactions energy: -247.894 where: short stacking energy: -96.978 Base-Backbone interact. energy: -0.127 local terms energy: -104.841574 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -28.659 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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -323.145616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.145616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.145616 (E_RNA) where: Base-Base interactions energy: -215.730 where: short stacking energy: -94.950 Base-Backbone interact. energy: 1.686 local terms energy: -109.102415 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -286.960560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.960560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.960560 (E_RNA) where: Base-Base interactions energy: -183.613 where: short stacking energy: -93.073 Base-Backbone interact. energy: -0.016 local terms energy: -103.331804 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -314.012675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.012675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.012675 (E_RNA) where: Base-Base interactions energy: -222.971 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.290 local terms energy: -90.751248 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -259.799350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.799350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.799350 (E_RNA) where: Base-Base interactions energy: -161.338 where: short stacking energy: -82.523 Base-Backbone interact. energy: 1.402 local terms energy: -99.863351 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -222.266693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.266693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.266693 (E_RNA) where: Base-Base interactions energy: -143.855 where: short stacking energy: -62.595 Base-Backbone interact. energy: -0.724 local terms energy: -77.687672 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -164.695481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.695481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.695481 (E_RNA) where: Base-Base interactions energy: -81.165 where: short stacking energy: -50.274 Base-Backbone interact. energy: -0.200 local terms energy: -83.331424 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -10.972 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: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -368.792870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.792870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.792870 (E_RNA) where: Base-Base interactions energy: -249.019 where: short stacking energy: -99.211 Base-Backbone interact. energy: -0.264 local terms energy: -119.510265 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -350.138039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.138039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.138039 (E_RNA) where: Base-Base interactions energy: -250.268 where: short stacking energy: -91.507 Base-Backbone interact. energy: -1.458 local terms energy: -98.412406 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -348.398095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.398095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.398095 (E_RNA) where: Base-Base interactions energy: -228.987 where: short stacking energy: -106.093 Base-Backbone interact. energy: -0.458 local terms energy: -118.952995 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -357.259015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.259015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.259015 (E_RNA) where: Base-Base interactions energy: -247.986 where: short stacking energy: -96.517 Base-Backbone interact. energy: -0.824 local terms energy: -108.448562 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -327.983902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.983902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.983902 (E_RNA) where: Base-Base interactions energy: -224.387 where: short stacking energy: -101.846 Base-Backbone interact. energy: -0.049 local terms energy: -103.547309 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -282.420352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.420352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.420352 (E_RNA) where: Base-Base interactions energy: -167.487 where: short stacking energy: -78.310 Base-Backbone interact. energy: -0.362 local terms energy: -114.571622 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -309.248875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.248875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.248875 (E_RNA) where: Base-Base interactions energy: -209.304 where: short stacking energy: -89.915 Base-Backbone interact. energy: -0.281 local terms energy: -99.663338 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -20.329 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -267.456533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.456533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.456533 (E_RNA) where: Base-Base interactions energy: -168.188 where: short stacking energy: -83.115 Base-Backbone interact. energy: -0.028 local terms energy: -99.240466 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -188.286643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.286643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.286643 (E_RNA) where: Base-Base interactions energy: -111.119 where: short stacking energy: -64.358 Base-Backbone interact. energy: -0.185 local terms energy: -76.983174 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -2.705 tors. eta vs tors. theta energy: -14.729 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: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -107.791846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.791846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.791846 (E_RNA) where: Base-Base interactions energy: -47.457 where: short stacking energy: -27.190 Base-Backbone interact. energy: 1.162 local terms energy: -61.496777 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: 8.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -371.958588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.958588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.958588 (E_RNA) where: Base-Base interactions energy: -256.440 where: short stacking energy: -94.629 Base-Backbone interact. energy: -0.217 local terms energy: -115.301777 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -362.063417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.063417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.063417 (E_RNA) where: Base-Base interactions energy: -257.091 where: short stacking energy: -103.310 Base-Backbone interact. energy: -1.256 local terms energy: -103.716348 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -336.372097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.372097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.372097 (E_RNA) where: Base-Base interactions energy: -225.494 where: short stacking energy: -95.517 Base-Backbone interact. energy: 0.029 local terms energy: -110.906479 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -350.020072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.020072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.020072 (E_RNA) where: Base-Base interactions energy: -252.038 where: short stacking energy: -104.388 Base-Backbone interact. energy: -0.516 local terms energy: -97.465332 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -328.251173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.251173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.251173 (E_RNA) where: Base-Base interactions energy: -222.330 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.176 local terms energy: -105.745193 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -319.947119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.947119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.947119 (E_RNA) where: Base-Base interactions energy: -219.483 where: short stacking energy: -97.855 Base-Backbone interact. energy: 0.597 local terms energy: -101.060761 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -31.023 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -278.491476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.491476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.491476 (E_RNA) where: Base-Base interactions energy: -185.448 where: short stacking energy: -95.849 Base-Backbone interact. energy: 1.616 local terms energy: -94.659174 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -28.429 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: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -226.268678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.268678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.268678 (E_RNA) where: Base-Base interactions energy: -142.387 where: short stacking energy: -57.095 Base-Backbone interact. energy: -0.829 local terms energy: -83.052838 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -234.414491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.414491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.414491 (E_RNA) where: Base-Base interactions energy: -145.889 where: short stacking energy: -66.844 Base-Backbone interact. energy: -0.738 local terms energy: -87.787986 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -118.683493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.683493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.683493 (E_RNA) where: Base-Base interactions energy: -42.239 where: short stacking energy: -39.112 Base-Backbone interact. energy: -0.428 local terms energy: -76.016430 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -362.363611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.363611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.363611 (E_RNA) where: Base-Base interactions energy: -245.332 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.300 local terms energy: -116.731212 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -367.683169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.683169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.683169 (E_RNA) where: Base-Base interactions energy: -262.058 where: short stacking energy: -108.403 Base-Backbone interact. energy: -0.213 local terms energy: -105.412031 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -349.586546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.586546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.586546 (E_RNA) where: Base-Base interactions energy: -241.291 where: short stacking energy: -85.226 Base-Backbone interact. energy: -1.070 local terms energy: -107.225948 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -25.004 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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -336.436744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.436744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.436744 (E_RNA) where: Base-Base interactions energy: -223.399 where: short stacking energy: -104.784 Base-Backbone interact. energy: -0.081 local terms energy: -112.957502 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -326.803529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.803529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.803529 (E_RNA) where: Base-Base interactions energy: -213.312 where: short stacking energy: -90.772 Base-Backbone interact. energy: -0.480 local terms energy: -113.011098 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -321.157387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.157387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.157387 (E_RNA) where: Base-Base interactions energy: -218.550 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.255 local terms energy: -102.352503 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -265.902723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.902723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.902723 (E_RNA) where: Base-Base interactions energy: -165.026 where: short stacking energy: -76.843 Base-Backbone interact. energy: -1.494 local terms energy: -99.383315 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -215.359103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.359103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.359103 (E_RNA) where: Base-Base interactions energy: -129.112 where: short stacking energy: -67.999 Base-Backbone interact. energy: 1.333 local terms energy: -87.579740 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -245.686461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.686461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.686461 (E_RNA) where: Base-Base interactions energy: -159.411 where: short stacking energy: -73.275 Base-Backbone interact. energy: -0.381 local terms energy: -85.893972 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -110.899726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.899726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.899726 (E_RNA) where: Base-Base interactions energy: -40.149 where: short stacking energy: -40.149 Base-Backbone interact. energy: -0.698 local terms energy: -70.052978 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -368.177932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.177932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.177932 (E_RNA) where: Base-Base interactions energy: -255.151 where: short stacking energy: -98.518 Base-Backbone interact. energy: -0.084 local terms energy: -112.942509 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -365.959514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.959514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.959514 (E_RNA) where: Base-Base interactions energy: -249.675 where: short stacking energy: -102.333 Base-Backbone interact. energy: -0.163 local terms energy: -116.121910 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -33.000 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -342.317787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.317787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.317787 (E_RNA) where: Base-Base interactions energy: -243.289 where: short stacking energy: -83.222 Base-Backbone interact. energy: -0.767 local terms energy: -98.262493 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -338.221604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.221604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.221604 (E_RNA) where: Base-Base interactions energy: -218.698 where: short stacking energy: -91.536 Base-Backbone interact. energy: -0.049 local terms energy: -119.475310 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -325.721750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.721750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.721750 (E_RNA) where: Base-Base interactions energy: -219.543 where: short stacking energy: -90.999 Base-Backbone interact. energy: -0.230 local terms energy: -105.948927 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -286.315339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.315339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.315339 (E_RNA) where: Base-Base interactions energy: -182.530 where: short stacking energy: -91.974 Base-Backbone interact. energy: -0.106 local terms energy: -103.680046 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -322.902269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.902269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.902269 (E_RNA) where: Base-Base interactions energy: -224.017 where: short stacking energy: -97.379 Base-Backbone interact. energy: -0.119 local terms energy: -98.766324 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -25.542 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: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -260.839268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.839268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.839268 (E_RNA) where: Base-Base interactions energy: -162.400 where: short stacking energy: -79.303 Base-Backbone interact. energy: -0.128 local terms energy: -98.311584 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -183.645073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.645073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.645073 (E_RNA) where: Base-Base interactions energy: -106.483 where: short stacking energy: -58.926 Base-Backbone interact. energy: -0.484 local terms energy: -76.677718 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -10.019 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -123.637743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.637743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.637743 (E_RNA) where: Base-Base interactions energy: -41.576 where: short stacking energy: -29.949 Base-Backbone interact. energy: -0.101 local terms energy: -81.960094 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -364.533644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.533644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.533644 (E_RNA) where: Base-Base interactions energy: -246.443 where: short stacking energy: -98.305 Base-Backbone interact. energy: -1.218 local terms energy: -116.872962 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -362.189735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.189735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.189735 (E_RNA) where: Base-Base interactions energy: -249.098 where: short stacking energy: -102.417 Base-Backbone interact. energy: -0.062 local terms energy: -113.029243 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -27.241 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -355.398069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.398069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.398069 (E_RNA) where: Base-Base interactions energy: -239.617 where: short stacking energy: -96.206 Base-Backbone interact. energy: 1.054 local terms energy: -116.834888 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -28.147 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -336.517998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.517998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.517998 (E_RNA) where: Base-Base interactions energy: -242.381 where: short stacking energy: -98.567 Base-Backbone interact. energy: -0.622 local terms energy: -93.515431 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -282.848293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.848293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.848293 (E_RNA) where: Base-Base interactions energy: -175.200 where: short stacking energy: -95.047 Base-Backbone interact. energy: 0.055 local terms energy: -107.702905 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -318.845042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.845042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.845042 (E_RNA) where: Base-Base interactions energy: -218.716 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.330 local terms energy: -99.799648 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -312.004272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.004272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.004272 (E_RNA) where: Base-Base interactions energy: -214.013 where: short stacking energy: -79.273 Base-Backbone interact. energy: -0.355 local terms energy: -97.636924 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -252.092089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.092089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.092089 (E_RNA) where: Base-Base interactions energy: -162.069 where: short stacking energy: -72.773 Base-Backbone interact. energy: -0.080 local terms energy: -89.943316 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -174.672861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.672861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.672861 (E_RNA) where: Base-Base interactions energy: -106.027 where: short stacking energy: -55.404 Base-Backbone interact. energy: -0.353 local terms energy: -68.292616 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -152.168823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.168823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.168823 (E_RNA) where: Base-Base interactions energy: -76.341 where: short stacking energy: -43.056 Base-Backbone interact. energy: -0.902 local terms energy: -74.925584 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -356.751916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.751916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.751916 (E_RNA) where: Base-Base interactions energy: -246.619 where: short stacking energy: -88.333 Base-Backbone interact. energy: -0.285 local terms energy: -109.847641 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -26.494 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: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -368.328975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.328975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.328975 (E_RNA) where: Base-Base interactions energy: -256.832 where: short stacking energy: -98.052 Base-Backbone interact. energy: -0.114 local terms energy: -111.382949 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -27.869 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -345.253807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.253807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.253807 (E_RNA) where: Base-Base interactions energy: -225.106 where: short stacking energy: -101.705 Base-Backbone interact. energy: -0.613 local terms energy: -119.534447 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -30.121 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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -344.377767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.377767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.377767 (E_RNA) where: Base-Base interactions energy: -231.211 where: short stacking energy: -93.516 Base-Backbone interact. energy: -0.031 local terms energy: -113.135148 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -292.394447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.394447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.394447 (E_RNA) where: Base-Base interactions energy: -194.352 where: short stacking energy: -89.065 Base-Backbone interact. energy: -1.026 local terms energy: -97.016379 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -326.550334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.550334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.550334 (E_RNA) where: Base-Base interactions energy: -222.678 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.258 local terms energy: -103.614015 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -24.935 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: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -295.910444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.910444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.910444 (E_RNA) where: Base-Base interactions energy: -206.090 where: short stacking energy: -82.717 Base-Backbone interact. energy: -0.799 local terms energy: -89.020815 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -16.562 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: 205 Temperature: 1.250000 Total energy: -246.464306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.464306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.464306 (E_RNA) where: Base-Base interactions energy: -155.517 where: short stacking energy: -72.381 Base-Backbone interact. energy: -0.189 local terms energy: -90.757735 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -155.830936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.830936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.830936 (E_RNA) where: Base-Base interactions energy: -86.321 where: short stacking energy: -48.583 Base-Backbone interact. energy: -1.116 local terms energy: -68.394082 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -6.390 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: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -153.273204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.273204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.273204 (E_RNA) where: Base-Base interactions energy: -80.983 where: short stacking energy: -39.250 Base-Backbone interact. energy: -0.861 local terms energy: -71.429647 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -379.916807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.916807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.916807 (E_RNA) where: Base-Base interactions energy: -259.115 where: short stacking energy: -103.745 Base-Backbone interact. energy: -0.426 local terms energy: -120.376039 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -357.395681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.395681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.395681 (E_RNA) where: Base-Base interactions energy: -240.205 where: short stacking energy: -91.830 Base-Backbone interact. energy: -0.458 local terms energy: -116.732545 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -353.147822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.147822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.147822 (E_RNA) where: Base-Base interactions energy: -247.487 where: short stacking energy: -97.290 Base-Backbone interact. energy: -1.132 local terms energy: -104.528141 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -343.555531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.555531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.555531 (E_RNA) where: Base-Base interactions energy: -232.074 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.938 local terms energy: -110.543999 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -331.245010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.245010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.245010 (E_RNA) where: Base-Base interactions energy: -222.532 where: short stacking energy: -98.789 Base-Backbone interact. energy: -0.129 local terms energy: -108.584329 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -285.723770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.723770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.723770 (E_RNA) where: Base-Base interactions energy: -182.218 where: short stacking energy: -86.903 Base-Backbone interact. energy: -0.074 local terms energy: -103.431279 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -20.978 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: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -261.378988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.378988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.378988 (E_RNA) where: Base-Base interactions energy: -158.965 where: short stacking energy: -81.192 Base-Backbone interact. energy: -0.102 local terms energy: -102.311579 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -281.379926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.379926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.379926 (E_RNA) where: Base-Base interactions energy: -191.420 where: short stacking energy: -80.110 Base-Backbone interact. energy: -0.500 local terms energy: -89.460484 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -19.007 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: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -118.679514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.679514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.679514 (E_RNA) where: Base-Base interactions energy: -55.257 where: short stacking energy: -31.682 Base-Backbone interact. energy: 0.325 local terms energy: -63.747283 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: 1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -122.997570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.997570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.997570 (E_RNA) where: Base-Base interactions energy: -56.008 where: short stacking energy: -40.909 Base-Backbone interact. energy: -0.355 local terms energy: -66.634604 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -13.873 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: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -369.263894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.263894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.263894 (E_RNA) where: Base-Base interactions energy: -255.154 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.490 local terms energy: -113.619742 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -365.105172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.105172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.105172 (E_RNA) where: Base-Base interactions energy: -252.085 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.986 local terms energy: -112.034239 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -27.623 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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -357.137898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.137898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.137898 (E_RNA) where: Base-Base interactions energy: -249.252 where: short stacking energy: -102.860 Base-Backbone interact. energy: -0.323 local terms energy: -107.562544 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -330.635589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.635589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.635589 (E_RNA) where: Base-Base interactions energy: -223.854 where: short stacking energy: -104.267 Base-Backbone interact. energy: -0.211 local terms energy: -106.570273 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -333.501775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.501775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.501775 (E_RNA) where: Base-Base interactions energy: -226.338 where: short stacking energy: -99.963 Base-Backbone interact. energy: -1.229 local terms energy: -105.934240 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -28.405 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -294.489774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.489774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.489774 (E_RNA) where: Base-Base interactions energy: -184.294 where: short stacking energy: -93.986 Base-Backbone interact. energy: -0.042 local terms energy: -110.153743 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.423 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: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -271.508153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.508153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.508153 (E_RNA) where: Base-Base interactions energy: -180.455 where: short stacking energy: -79.331 Base-Backbone interact. energy: -0.323 local terms energy: -90.729976 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -16.202 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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -246.264342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.264342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.264342 (E_RNA) where: Base-Base interactions energy: -177.660 where: short stacking energy: -75.483 Base-Backbone interact. energy: 0.208 local terms energy: -68.812987 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -117.561593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.561593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.561593 (E_RNA) where: Base-Base interactions energy: -49.275 where: short stacking energy: -45.972 Base-Backbone interact. energy: -0.063 local terms energy: -68.223839 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -10.020 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -15.709 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: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -107.479060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.479060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.479060 (E_RNA) where: Base-Base interactions energy: -38.917 where: short stacking energy: -34.023 Base-Backbone interact. energy: 0.184 local terms energy: -68.745858 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -373.508662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.508662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.508662 (E_RNA) where: Base-Base interactions energy: -254.239 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.901 local terms energy: -118.368140 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -362.213461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.213461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.213461 (E_RNA) where: Base-Base interactions energy: -252.376 where: short stacking energy: -98.259 Base-Backbone interact. energy: -0.915 local terms energy: -108.922712 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -27.691 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -340.762800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.762800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.762800 (E_RNA) where: Base-Base interactions energy: -232.284 where: short stacking energy: -104.901 Base-Backbone interact. energy: 0.376 local terms energy: -108.854611 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -30.501 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: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -355.833657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.833657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.833657 (E_RNA) where: Base-Base interactions energy: -239.018 where: short stacking energy: -90.742 Base-Backbone interact. energy: -0.257 local terms energy: -116.559147 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -321.027488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.027488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.027488 (E_RNA) where: Base-Base interactions energy: -217.540 where: short stacking energy: -103.477 Base-Backbone interact. energy: -0.992 local terms energy: -102.495764 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -285.499637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.499637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.499637 (E_RNA) where: Base-Base interactions energy: -181.557 where: short stacking energy: -89.972 Base-Backbone interact. energy: 1.974 local terms energy: -105.916835 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -287.764252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.764252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.764252 (E_RNA) where: Base-Base interactions energy: -189.865 where: short stacking energy: -85.687 Base-Backbone interact. energy: -0.904 local terms energy: -96.995442 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -233.854243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.854243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.854243 (E_RNA) where: Base-Base interactions energy: -150.196 where: short stacking energy: -66.648 Base-Backbone interact. energy: -0.117 local terms energy: -83.541124 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -109.637620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.637620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.637620 (E_RNA) where: Base-Base interactions energy: -34.343 where: short stacking energy: -34.343 Base-Backbone interact. energy: 0.085 local terms energy: -75.379978 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: 1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -115.621918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.621918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.621918 (E_RNA) where: Base-Base interactions energy: -44.199 where: short stacking energy: -44.199 Base-Backbone interact. energy: 0.102 local terms energy: -71.525163 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -366.713271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.713271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.713271 (E_RNA) where: Base-Base interactions energy: -248.884 where: short stacking energy: -97.894 Base-Backbone interact. energy: -0.159 local terms energy: -117.670455 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -362.247427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.247427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.247427 (E_RNA) where: Base-Base interactions energy: -249.780 where: short stacking energy: -98.933 Base-Backbone interact. energy: 2.013 local terms energy: -114.480540 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -27.650 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -344.015156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.015156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.015156 (E_RNA) where: Base-Base interactions energy: -224.114 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.722 local terms energy: -119.178612 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -352.415719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.415719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.415719 (E_RNA) where: Base-Base interactions energy: -238.332 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.143 local terms energy: -113.941328 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -326.334202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.334202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.334202 (E_RNA) where: Base-Base interactions energy: -220.712 where: short stacking energy: -93.361 Base-Backbone interact. energy: -0.622 local terms energy: -105.000483 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -289.284147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.284147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.284147 (E_RNA) where: Base-Base interactions energy: -184.038 where: short stacking energy: -76.424 Base-Backbone interact. energy: -0.390 local terms energy: -104.856220 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -282.545587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.545587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.545587 (E_RNA) where: Base-Base interactions energy: -183.526 where: short stacking energy: -95.878 Base-Backbone interact. energy: -0.295 local terms energy: -98.724923 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -27.102 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: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -250.915037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.915037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.915037 (E_RNA) where: Base-Base interactions energy: -153.658 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.158 local terms energy: -97.099188 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -122.660577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.660577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.660577 (E_RNA) where: Base-Base interactions energy: -41.383 where: short stacking energy: -37.906 Base-Backbone interact. energy: -0.364 local terms energy: -80.913748 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -101.797915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.797915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.797915 (E_RNA) where: Base-Base interactions energy: -34.131 where: short stacking energy: -25.704 Base-Backbone interact. energy: 1.783 local terms energy: -69.449916 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -371.725561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.725561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.725561 (E_RNA) where: Base-Base interactions energy: -251.780 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.431 local terms energy: -119.515232 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -363.375496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.375496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.375496 (E_RNA) where: Base-Base interactions energy: -249.450 where: short stacking energy: -98.480 Base-Backbone interact. energy: -0.462 local terms energy: -113.463740 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -373.041900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.041900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.041900 (E_RNA) where: Base-Base interactions energy: -250.499 where: short stacking energy: -99.972 Base-Backbone interact. energy: -0.475 local terms energy: -122.067734 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -344.453696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.453696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.453696 (E_RNA) where: Base-Base interactions energy: -233.442 where: short stacking energy: -112.774 Base-Backbone interact. energy: -0.067 local terms energy: -110.943914 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -308.128317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.128317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.128317 (E_RNA) where: Base-Base interactions energy: -211.957 where: short stacking energy: -90.915 Base-Backbone interact. energy: -0.586 local terms energy: -95.585294 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -21.493 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: 210 Temperature: 1.150000 Total energy: -314.504536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.504536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.504536 (E_RNA) where: Base-Base interactions energy: -210.532 where: short stacking energy: -87.191 Base-Backbone interact. energy: -0.021 local terms energy: -103.951118 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -22.476 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: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -281.438495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.438495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.438495 (E_RNA) where: Base-Base interactions energy: -180.580 where: short stacking energy: -82.604 Base-Backbone interact. energy: -0.018 local terms energy: -100.839829 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -261.912393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.912393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.912393 (E_RNA) where: Base-Base interactions energy: -166.798 where: short stacking energy: -74.553 Base-Backbone interact. energy: -0.051 local terms energy: -95.063274 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -118.814356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.814356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.814356 (E_RNA) where: Base-Base interactions energy: -41.057 where: short stacking energy: -40.794 Base-Backbone interact. energy: -0.242 local terms energy: -77.515375 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -111.505503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.505503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.505503 (E_RNA) where: Base-Base interactions energy: -44.314 where: short stacking energy: -38.581 Base-Backbone interact. energy: 0.200 local terms energy: -67.390856 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -372.637910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.637910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.637910 (E_RNA) where: Base-Base interactions energy: -253.457 where: short stacking energy: -101.562 Base-Backbone interact. energy: -0.398 local terms energy: -118.783624 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -373.665411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.665411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.665411 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -102.088 Base-Backbone interact. energy: -0.143 local terms energy: -120.230543 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -29.135 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: 211 Temperature: 1.000000 Total energy: -364.240545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.240545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.240545 (E_RNA) where: Base-Base interactions energy: -253.023 where: short stacking energy: -96.330 Base-Backbone interact. energy: -0.264 local terms energy: -110.953073 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -30.944 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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -333.093419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.093419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.093419 (E_RNA) where: Base-Base interactions energy: -227.604 where: short stacking energy: -105.499 Base-Backbone interact. energy: -0.030 local terms energy: -105.459893 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -303.368993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.368993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.368993 (E_RNA) where: Base-Base interactions energy: -196.346 where: short stacking energy: -95.319 Base-Backbone interact. energy: -0.102 local terms energy: -106.921147 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -310.294211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.294211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.294211 (E_RNA) where: Base-Base interactions energy: -212.982 where: short stacking energy: -92.755 Base-Backbone interact. energy: -0.491 local terms energy: -96.821171 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -273.084652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.084652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.084652 (E_RNA) where: Base-Base interactions energy: -174.440 where: short stacking energy: -84.937 Base-Backbone interact. energy: -0.396 local terms energy: -98.248423 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -280.495942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.495942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.495942 (E_RNA) where: Base-Base interactions energy: -193.150 where: short stacking energy: -81.452 Base-Backbone interact. energy: -0.349 local terms energy: -86.997795 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -150.667489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.667489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.667489 (E_RNA) where: Base-Base interactions energy: -68.807 where: short stacking energy: -42.698 Base-Backbone interact. energy: -0.029 local terms energy: -81.831822 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -115.080411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.080411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.080411 (E_RNA) where: Base-Base interactions energy: -44.724 where: short stacking energy: -44.724 Base-Backbone interact. energy: -0.483 local terms energy: -69.873264 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -363.690118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.690118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.690118 (E_RNA) where: Base-Base interactions energy: -251.753 where: short stacking energy: -96.161 Base-Backbone interact. energy: 0.306 local terms energy: -112.243141 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -27.577 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: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -365.751829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.751829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.751829 (E_RNA) where: Base-Base interactions energy: -241.211 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.093 local terms energy: -124.447516 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -29.426 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: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -347.712553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.712553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.712553 (E_RNA) where: Base-Base interactions energy: -245.370 where: short stacking energy: -96.259 Base-Backbone interact. energy: -0.531 local terms energy: -101.811248 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -341.166705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.166705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.166705 (E_RNA) where: Base-Base interactions energy: -239.656 where: short stacking energy: -107.412 Base-Backbone interact. energy: 0.305 local terms energy: -101.815233 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -313.659911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.659911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.659911 (E_RNA) where: Base-Base interactions energy: -213.556 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.452 local terms energy: -99.651326 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -306.308243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.308243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.308243 (E_RNA) where: Base-Base interactions energy: -205.945 where: short stacking energy: -93.343 Base-Backbone interact. energy: -0.171 local terms energy: -100.192376 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -291.355764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.355764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.355764 (E_RNA) where: Base-Base interactions energy: -189.321 where: short stacking energy: -74.420 Base-Backbone interact. energy: -0.299 local terms energy: -101.736144 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -278.583394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.583394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.583394 (E_RNA) where: Base-Base interactions energy: -172.036 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.389 local terms energy: -106.158443 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -14.671 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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -133.047636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.047636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.047636 (E_RNA) where: Base-Base interactions energy: -64.356 where: short stacking energy: -33.495 Base-Backbone interact. energy: -0.061 local terms energy: -68.630704 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -4.784 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -104.303440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.303440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.303440 (E_RNA) where: Base-Base interactions energy: -36.783 where: short stacking energy: -35.771 Base-Backbone interact. energy: -1.395 local terms energy: -66.125591 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -367.032898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.032898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.032898 (E_RNA) where: Base-Base interactions energy: -249.698 where: short stacking energy: -101.039 Base-Backbone interact. energy: -0.765 local terms energy: -116.569660 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -28.344 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -356.699320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.699320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.699320 (E_RNA) where: Base-Base interactions energy: -245.259 where: short stacking energy: -92.417 Base-Backbone interact. energy: -1.217 local terms energy: -110.223610 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -355.487030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.487030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.487030 (E_RNA) where: Base-Base interactions energy: -249.269 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.287 local terms energy: -105.930458 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -334.446711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.446711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.446711 (E_RNA) where: Base-Base interactions energy: -219.784 where: short stacking energy: -106.046 Base-Backbone interact. energy: -0.027 local terms energy: -114.636266 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -325.982805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.982805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.982805 (E_RNA) where: Base-Base interactions energy: -226.754 where: short stacking energy: -91.631 Base-Backbone interact. energy: -0.375 local terms energy: -98.853928 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -321.013226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.013226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.013226 (E_RNA) where: Base-Base interactions energy: -197.097 where: short stacking energy: -91.419 Base-Backbone interact. energy: -0.074 local terms energy: -123.841944 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -301.206541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.206541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.206541 (E_RNA) where: Base-Base interactions energy: -199.964 where: short stacking energy: -95.341 Base-Backbone interact. energy: -0.973 local terms energy: -100.269870 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -21.410 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: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -284.200765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.200765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.200765 (E_RNA) where: Base-Base interactions energy: -187.957 where: short stacking energy: -92.630 Base-Backbone interact. energy: -1.344 local terms energy: -94.899253 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -8.984 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -124.546287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.546287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.546287 (E_RNA) where: Base-Base interactions energy: -46.145 where: short stacking energy: -39.954 Base-Backbone interact. energy: -0.099 local terms energy: -78.302077 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -110.739011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.739011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.739011 (E_RNA) where: Base-Base interactions energy: -49.103 where: short stacking energy: -38.414 Base-Backbone interact. energy: -0.252 local terms energy: -61.384132 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: 0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -366.480881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.480881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.480881 (E_RNA) where: Base-Base interactions energy: -245.807 where: short stacking energy: -99.791 Base-Backbone interact. energy: -0.504 local terms energy: -120.169515 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -377.631536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.631536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.631536 (E_RNA) where: Base-Base interactions energy: -253.284 where: short stacking energy: -102.228 Base-Backbone interact. energy: -2.754 local terms energy: -121.593062 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -351.052816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.052816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.052816 (E_RNA) where: Base-Base interactions energy: -238.489 where: short stacking energy: -108.634 Base-Backbone interact. energy: -0.434 local terms energy: -112.129273 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -29.461 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -341.011094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.011094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.011094 (E_RNA) where: Base-Base interactions energy: -235.421 where: short stacking energy: -96.972 Base-Backbone interact. energy: 0.146 local terms energy: -105.735863 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -15.380 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: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -322.994302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.994302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.994302 (E_RNA) where: Base-Base interactions energy: -226.398 where: short stacking energy: -98.066 Base-Backbone interact. energy: -0.469 local terms energy: -96.127086 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -27.528 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -318.603857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.603857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.603857 (E_RNA) where: Base-Base interactions energy: -220.884 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.707 local terms energy: -97.013122 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -313.865876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.865876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.865876 (E_RNA) where: Base-Base interactions energy: -216.676 where: short stacking energy: -95.280 Base-Backbone interact. energy: -0.837 local terms energy: -96.353142 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -23.256 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: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -234.082735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.082735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.082735 (E_RNA) where: Base-Base interactions energy: -145.079 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.422 local terms energy: -88.582067 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -16.370 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -122.250568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.250568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.250568 (E_RNA) where: Base-Base interactions energy: -49.126 where: short stacking energy: -49.126 Base-Backbone interact. energy: -0.206 local terms energy: -72.918760 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -6.302 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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -111.697537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.697537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.697537 (E_RNA) where: Base-Base interactions energy: -38.174 where: short stacking energy: -37.409 Base-Backbone interact. energy: -0.117 local terms energy: -73.406368 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -367.736188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.736188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.736188 (E_RNA) where: Base-Base interactions energy: -253.950 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.263 local terms energy: -113.522472 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -362.130964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.130964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.130964 (E_RNA) where: Base-Base interactions energy: -245.533 where: short stacking energy: -98.289 Base-Backbone interact. energy: -1.500 local terms energy: -115.098352 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -347.620258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.620258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.620258 (E_RNA) where: Base-Base interactions energy: -235.669 where: short stacking energy: -103.382 Base-Backbone interact. energy: -0.436 local terms energy: -111.515120 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -340.091882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.091882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.091882 (E_RNA) where: Base-Base interactions energy: -242.554 where: short stacking energy: -93.561 Base-Backbone interact. energy: -0.081 local terms energy: -97.456255 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -334.717900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.717900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.717900 (E_RNA) where: Base-Base interactions energy: -226.475 where: short stacking energy: -103.956 Base-Backbone interact. energy: -0.701 local terms energy: -107.541520 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -317.227939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.227939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.227939 (E_RNA) where: Base-Base interactions energy: -213.636 where: short stacking energy: -92.860 Base-Backbone interact. energy: -0.827 local terms energy: -102.765177 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -315.306437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.306437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.306437 (E_RNA) where: Base-Base interactions energy: -221.818 where: short stacking energy: -94.686 Base-Backbone interact. energy: -0.109 local terms energy: -93.379569 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -10.158 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -231.192486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.192486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.192486 (E_RNA) where: Base-Base interactions energy: -151.444 where: short stacking energy: -66.701 Base-Backbone interact. energy: -0.196 local terms energy: -79.552397 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -123.415560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.415560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.415560 (E_RNA) where: Base-Base interactions energy: -45.758 where: short stacking energy: -36.786 Base-Backbone interact. energy: -0.338 local terms energy: -77.319818 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -110.857833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.857833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.857833 (E_RNA) where: Base-Base interactions energy: -54.957 where: short stacking energy: -51.927 Base-Backbone interact. energy: -0.102 local terms energy: -55.798644 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -361.416681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.416681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.416681 (E_RNA) where: Base-Base interactions energy: -252.577 where: short stacking energy: -102.682 Base-Backbone interact. energy: -0.128 local terms energy: -108.712160 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -370.394155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.394155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.394155 (E_RNA) where: Base-Base interactions energy: -261.360 where: short stacking energy: -106.935 Base-Backbone interact. energy: -0.162 local terms energy: -108.871790 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -356.337709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.337709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.337709 (E_RNA) where: Base-Base interactions energy: -243.522 where: short stacking energy: -112.607 Base-Backbone interact. energy: 0.689 local terms energy: -113.504534 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -341.921014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.921014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.921014 (E_RNA) where: Base-Base interactions energy: -231.934 where: short stacking energy: -90.548 Base-Backbone interact. energy: -0.568 local terms energy: -109.419216 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -322.061231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.061231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.061231 (E_RNA) where: Base-Base interactions energy: -216.400 where: short stacking energy: -99.820 Base-Backbone interact. energy: -0.064 local terms energy: -105.597063 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -16.812 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: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -293.660393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.660393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.660393 (E_RNA) where: Base-Base interactions energy: -189.821 where: short stacking energy: -90.379 Base-Backbone interact. energy: -0.300 local terms energy: -103.539033 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -308.080278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.080278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.080278 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -87.823 Base-Backbone interact. energy: -0.194 local terms energy: -92.159737 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -24.851 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: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -255.649671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.649671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.649671 (E_RNA) where: Base-Base interactions energy: -161.646 where: short stacking energy: -73.159 Base-Backbone interact. energy: -1.242 local terms energy: -92.761495 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -20.370 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -143.681808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.681808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.681808 (E_RNA) where: Base-Base interactions energy: -73.375 where: short stacking energy: -43.023 Base-Backbone interact. energy: 0.069 local terms energy: -70.375237 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -116.690543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.690543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.690543 (E_RNA) where: Base-Base interactions energy: -48.047 where: short stacking energy: -33.438 Base-Backbone interact. energy: -0.164 local terms energy: -68.478848 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -0.280 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: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -351.338621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.338621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.338621 (E_RNA) where: Base-Base interactions energy: -241.068 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.148 local terms energy: -110.122502 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -363.233390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.233390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.233390 (E_RNA) where: Base-Base interactions energy: -242.673 where: short stacking energy: -94.078 Base-Backbone interact. energy: -0.704 local terms energy: -119.855961 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -31.640 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: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -359.355375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.355375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.355375 (E_RNA) where: Base-Base interactions energy: -241.918 where: short stacking energy: -112.683 Base-Backbone interact. energy: -0.096 local terms energy: -117.341365 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -330.155688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.155688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.155688 (E_RNA) where: Base-Base interactions energy: -227.700 where: short stacking energy: -79.737 Base-Backbone interact. energy: 1.504 local terms energy: -103.959108 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -21.359 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: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -314.486511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.486511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.486511 (E_RNA) where: Base-Base interactions energy: -210.864 where: short stacking energy: -90.377 Base-Backbone interact. energy: 0.409 local terms energy: -104.031779 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -272.573581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.573581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.573581 (E_RNA) where: Base-Base interactions energy: -166.643 where: short stacking energy: -91.790 Base-Backbone interact. energy: -0.047 local terms energy: -105.882909 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -268.807429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.807429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.807429 (E_RNA) where: Base-Base interactions energy: -175.508 where: short stacking energy: -84.150 Base-Backbone interact. energy: -0.078 local terms energy: -93.221621 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -264.687816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.687816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.687816 (E_RNA) where: Base-Base interactions energy: -161.649 where: short stacking energy: -81.216 Base-Backbone interact. energy: 0.718 local terms energy: -103.756514 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -153.023135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.023135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.023135 (E_RNA) where: Base-Base interactions energy: -84.458 where: short stacking energy: -37.698 Base-Backbone interact. energy: 1.532 local terms energy: -70.097598 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -107.754024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.754024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.754024 (E_RNA) where: Base-Base interactions energy: -38.865 where: short stacking energy: -36.402 Base-Backbone interact. energy: 1.853 local terms energy: -70.742668 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: 4.915 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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -364.782556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.782556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.782556 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -106.132 Base-Backbone interact. energy: -0.695 local terms energy: -114.861457 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -365.468603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.468603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.468603 (E_RNA) where: Base-Base interactions energy: -253.499 where: short stacking energy: -103.840 Base-Backbone interact. energy: 0.384 local terms energy: -112.353494 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -15.522 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: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -342.183961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.183961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.183961 (E_RNA) where: Base-Base interactions energy: -227.717 where: short stacking energy: -83.874 Base-Backbone interact. energy: -0.842 local terms energy: -113.624403 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -353.323379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.323379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.323379 (E_RNA) where: Base-Base interactions energy: -235.467 where: short stacking energy: -106.566 Base-Backbone interact. energy: -0.099 local terms energy: -117.757609 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -318.324430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.324430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.324430 (E_RNA) where: Base-Base interactions energy: -201.866 where: short stacking energy: -102.847 Base-Backbone interact. energy: -0.050 local terms energy: -116.408365 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -28.170 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: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -261.546667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.546667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.546667 (E_RNA) where: Base-Base interactions energy: -159.382 where: short stacking energy: -79.774 Base-Backbone interact. energy: -0.773 local terms energy: -101.392364 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -19.137 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -260.474692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.474692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.474692 (E_RNA) where: Base-Base interactions energy: -166.944 where: short stacking energy: -73.906 Base-Backbone interact. energy: -0.927 local terms energy: -92.603887 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -17.547 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -274.244424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.244424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.244424 (E_RNA) where: Base-Base interactions energy: -179.165 where: short stacking energy: -74.406 Base-Backbone interact. energy: -1.667 local terms energy: -93.411676 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -120.241729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.241729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.241729 (E_RNA) where: Base-Base interactions energy: -47.987 where: short stacking energy: -47.987 Base-Backbone interact. energy: -0.114 local terms energy: -72.141024 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -4.729 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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -110.073321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.073321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.073321 (E_RNA) where: Base-Base interactions energy: -46.911 where: short stacking energy: -32.902 Base-Backbone interact. energy: 5.617 local terms energy: -68.779168 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -369.590427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.590427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.590427 (E_RNA) where: Base-Base interactions energy: -249.312 where: short stacking energy: -96.829 Base-Backbone interact. energy: -0.007 local terms energy: -120.270823 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -26.136 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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -353.426540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.426540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.426540 (E_RNA) where: Base-Base interactions energy: -245.114 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.544 local terms energy: -107.768421 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -353.288869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.288869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.288869 (E_RNA) where: Base-Base interactions energy: -246.751 where: short stacking energy: -93.190 Base-Backbone interact. energy: 0.091 local terms energy: -106.628898 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -15.106 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: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -353.269822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.269822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.269822 (E_RNA) where: Base-Base interactions energy: -235.938 where: short stacking energy: -107.860 Base-Backbone interact. energy: -0.013 local terms energy: -117.318951 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -335.579458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.579458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.579458 (E_RNA) where: Base-Base interactions energy: -223.470 where: short stacking energy: -98.647 Base-Backbone interact. energy: -0.067 local terms energy: -112.042484 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -254.682123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.682123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.682123 (E_RNA) where: Base-Base interactions energy: -160.777 where: short stacking energy: -73.639 Base-Backbone interact. energy: -0.369 local terms energy: -93.535904 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -276.204529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.204529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.204529 (E_RNA) where: Base-Base interactions energy: -182.324 where: short stacking energy: -86.548 Base-Backbone interact. energy: -0.161 local terms energy: -93.719497 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -253.509847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.509847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.509847 (E_RNA) where: Base-Base interactions energy: -163.756 where: short stacking energy: -72.741 Base-Backbone interact. energy: 0.385 local terms energy: -90.139597 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -133.057770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.057770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.057770 (E_RNA) where: Base-Base interactions energy: -64.665 where: short stacking energy: -44.419 Base-Backbone interact. energy: -0.192 local terms energy: -68.200280 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -147.853657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.853657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.853657 (E_RNA) where: Base-Base interactions energy: -75.682 where: short stacking energy: -45.960 Base-Backbone interact. energy: 1.076 local terms energy: -73.247155 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -366.166140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.166140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.166140 (E_RNA) where: Base-Base interactions energy: -249.576 where: short stacking energy: -103.463 Base-Backbone interact. energy: -0.546 local terms energy: -116.044632 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -353.136581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.136581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.136581 (E_RNA) where: Base-Base interactions energy: -247.292 where: short stacking energy: -81.268 Base-Backbone interact. energy: -0.491 local terms energy: -105.353316 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -364.013461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.013461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.013461 (E_RNA) where: Base-Base interactions energy: -244.648 where: short stacking energy: -113.234 Base-Backbone interact. energy: -0.652 local terms energy: -118.713428 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -342.412467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.412467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.412467 (E_RNA) where: Base-Base interactions energy: -233.269 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.321 local terms energy: -108.822435 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -329.298099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.298099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.298099 (E_RNA) where: Base-Base interactions energy: -224.998 where: short stacking energy: -95.959 Base-Backbone interact. energy: -2.694 local terms energy: -101.606538 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -20.621 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: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -252.786310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.786310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.786310 (E_RNA) where: Base-Base interactions energy: -160.578 where: short stacking energy: -80.091 Base-Backbone interact. energy: -0.100 local terms energy: -92.107744 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -17.023 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -272.162561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.162561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.162561 (E_RNA) where: Base-Base interactions energy: -173.250 where: short stacking energy: -82.565 Base-Backbone interact. energy: -0.014 local terms energy: -98.897876 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -239.164044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.164044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.164044 (E_RNA) where: Base-Base interactions energy: -154.214 where: short stacking energy: -70.058 Base-Backbone interact. energy: -0.113 local terms energy: -84.836938 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -137.818170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.818170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.818170 (E_RNA) where: Base-Base interactions energy: -63.262 where: short stacking energy: -53.022 Base-Backbone interact. energy: -0.180 local terms energy: -74.376085 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -130.645774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.645774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.645774 (E_RNA) where: Base-Base interactions energy: -50.988 where: short stacking energy: -42.922 Base-Backbone interact. energy: -0.818 local terms energy: -78.839782 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -8.972 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -370.665537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.665537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.665537 (E_RNA) where: Base-Base interactions energy: -255.599 where: short stacking energy: -100.702 Base-Backbone interact. energy: -0.129 local terms energy: -114.937693 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -26.961 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: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -359.297457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.297457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.297457 (E_RNA) where: Base-Base interactions energy: -232.982 where: short stacking energy: -112.130 Base-Backbone interact. energy: -2.064 local terms energy: -124.251600 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -35.110 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -367.155927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.155927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.155927 (E_RNA) where: Base-Base interactions energy: -247.997 where: short stacking energy: -99.769 Base-Backbone interact. energy: -0.164 local terms energy: -118.994459 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -353.298177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.298177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.298177 (E_RNA) where: Base-Base interactions energy: -246.691 where: short stacking energy: -104.055 Base-Backbone interact. energy: 0.705 local terms energy: -107.311697 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -323.643406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.643406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.643406 (E_RNA) where: Base-Base interactions energy: -217.035 where: short stacking energy: -91.769 Base-Backbone interact. energy: -0.199 local terms energy: -106.408870 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -273.861424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.861424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.861424 (E_RNA) where: Base-Base interactions energy: -177.114 where: short stacking energy: -88.907 Base-Backbone interact. energy: -0.381 local terms energy: -96.366126 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -248.842396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.842396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.842396 (E_RNA) where: Base-Base interactions energy: -156.366 where: short stacking energy: -74.615 Base-Backbone interact. energy: -0.114 local terms energy: -92.362008 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -10.182 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: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -206.611923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.611923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.611923 (E_RNA) where: Base-Base interactions energy: -131.628 where: short stacking energy: -57.534 Base-Backbone interact. energy: 0.022 local terms energy: -75.005384 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -126.474346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.474346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.474346 (E_RNA) where: Base-Base interactions energy: -45.609 where: short stacking energy: -39.440 Base-Backbone interact. energy: 0.065 local terms energy: -80.930610 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -106.878557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.878557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.878557 (E_RNA) where: Base-Base interactions energy: -49.294 where: short stacking energy: -37.951 Base-Backbone interact. energy: 1.458 local terms energy: -59.042353 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -363.119166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.119166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.119166 (E_RNA) where: Base-Base interactions energy: -252.523 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.044 local terms energy: -110.552360 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -365.452770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.452770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.452770 (E_RNA) where: Base-Base interactions energy: -243.946 where: short stacking energy: -95.940 Base-Backbone interact. energy: -0.348 local terms energy: -121.158858 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -342.965516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.965516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.965516 (E_RNA) where: Base-Base interactions energy: -235.979 where: short stacking energy: -92.716 Base-Backbone interact. energy: -0.249 local terms energy: -106.737679 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -351.149130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.149130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.149130 (E_RNA) where: Base-Base interactions energy: -240.709 where: short stacking energy: -95.114 Base-Backbone interact. energy: -0.519 local terms energy: -109.921199 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -318.338135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.338135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.338135 (E_RNA) where: Base-Base interactions energy: -219.459 where: short stacking energy: -91.475 Base-Backbone interact. energy: -0.365 local terms energy: -98.514360 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -18.421 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -264.093911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.093911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.093911 (E_RNA) where: Base-Base interactions energy: -158.823 where: short stacking energy: -74.198 Base-Backbone interact. energy: -0.219 local terms energy: -105.052078 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -253.994929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.994929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.994929 (E_RNA) where: Base-Base interactions energy: -166.230 where: short stacking energy: -80.645 Base-Backbone interact. energy: -0.168 local terms energy: -87.596787 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -199.455522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.455522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.455522 (E_RNA) where: Base-Base interactions energy: -107.705 where: short stacking energy: -58.788 Base-Backbone interact. energy: -0.475 local terms energy: -91.275786 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -14.303 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: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -115.571565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.571565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.571565 (E_RNA) where: Base-Base interactions energy: -36.504 where: short stacking energy: -36.504 Base-Backbone interact. energy: -0.292 local terms energy: -78.775077 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -1.626 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: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -127.620661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.620661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.620661 (E_RNA) where: Base-Base interactions energy: -61.503 where: short stacking energy: -42.096 Base-Backbone interact. energy: -1.799 local terms energy: -64.318137 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: 0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -368.693295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.693295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.693295 (E_RNA) where: Base-Base interactions energy: -245.105 where: short stacking energy: -116.549 Base-Backbone interact. energy: -0.646 local terms energy: -122.941842 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -31.867 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: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -344.846154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.846154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.846154 (E_RNA) where: Base-Base interactions energy: -235.702 where: short stacking energy: -90.770 Base-Backbone interact. energy: 0.644 local terms energy: -109.787489 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -356.689691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.689691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.689691 (E_RNA) where: Base-Base interactions energy: -248.858 where: short stacking energy: -103.876 Base-Backbone interact. energy: -1.052 local terms energy: -106.780000 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -15.432 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: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -350.022534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.022534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.022534 (E_RNA) where: Base-Base interactions energy: -237.990 where: short stacking energy: -94.112 Base-Backbone interact. energy: -0.618 local terms energy: -111.415023 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -313.228543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.228543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.228543 (E_RNA) where: Base-Base interactions energy: -211.501 where: short stacking energy: -89.051 Base-Backbone interact. energy: 0.190 local terms energy: -101.918173 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -281.154522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.154522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.154522 (E_RNA) where: Base-Base interactions energy: -175.622 where: short stacking energy: -92.820 Base-Backbone interact. energy: -1.398 local terms energy: -104.134304 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -26.865 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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -247.515085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.515085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.515085 (E_RNA) where: Base-Base interactions energy: -157.745 where: short stacking energy: -68.359 Base-Backbone interact. energy: -0.983 local terms energy: -88.787485 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -17.407 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: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -129.096648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.096648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.096648 (E_RNA) where: Base-Base interactions energy: -49.441 where: short stacking energy: -47.188 Base-Backbone interact. energy: -0.222 local terms energy: -79.434187 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -3.874 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: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -240.533164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.533164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.533164 (E_RNA) where: Base-Base interactions energy: -148.755 where: short stacking energy: -76.279 Base-Backbone interact. energy: -0.156 local terms energy: -91.621942 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -125.730232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.730232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.730232 (E_RNA) where: Base-Base interactions energy: -61.104 where: short stacking energy: -42.541 Base-Backbone interact. energy: 1.879 local terms energy: -66.505355 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -355.403951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.403951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.403951 (E_RNA) where: Base-Base interactions energy: -243.284 where: short stacking energy: -102.971 Base-Backbone interact. energy: -0.744 local terms energy: -111.375960 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -356.544969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.544969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.544969 (E_RNA) where: Base-Base interactions energy: -242.658 where: short stacking energy: -113.234 Base-Backbone interact. energy: -0.193 local terms energy: -113.694872 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -350.417398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.417398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.417398 (E_RNA) where: Base-Base interactions energy: -241.684 where: short stacking energy: -83.288 Base-Backbone interact. energy: -0.092 local terms energy: -108.641884 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -345.627173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.627173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.627173 (E_RNA) where: Base-Base interactions energy: -244.342 where: short stacking energy: -92.485 Base-Backbone interact. energy: -0.111 local terms energy: -101.174264 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -327.078536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.078536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.078536 (E_RNA) where: Base-Base interactions energy: -224.496 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.025 local terms energy: -102.557605 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -26.648 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -270.774922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.774922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.774922 (E_RNA) where: Base-Base interactions energy: -179.727 where: short stacking energy: -79.353 Base-Backbone interact. energy: -0.068 local terms energy: -90.980732 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -252.778676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.778676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.778676 (E_RNA) where: Base-Base interactions energy: -161.157 where: short stacking energy: -80.791 Base-Backbone interact. energy: -0.413 local terms energy: -91.208566 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -19.807 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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -131.582722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.582722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.582722 (E_RNA) where: Base-Base interactions energy: -51.753 where: short stacking energy: -51.085 Base-Backbone interact. energy: 0.085 local terms energy: -79.915027 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -240.114491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.114491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.114491 (E_RNA) where: Base-Base interactions energy: -155.731 where: short stacking energy: -75.006 Base-Backbone interact. energy: -0.056 local terms energy: -84.327374 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -128.777849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.777849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.777849 (E_RNA) where: Base-Base interactions energy: -59.545 where: short stacking energy: -34.498 Base-Backbone interact. energy: -0.263 local terms energy: -68.970218 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: 0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -356.047590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.047590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.047590 (E_RNA) where: Base-Base interactions energy: -246.187 where: short stacking energy: -94.632 Base-Backbone interact. energy: 0.022 local terms energy: -109.882005 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -23.843 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: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -360.820045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.820045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.820045 (E_RNA) where: Base-Base interactions energy: -240.890 where: short stacking energy: -108.907 Base-Backbone interact. energy: -0.298 local terms energy: -119.632022 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -357.964506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.964506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.964506 (E_RNA) where: Base-Base interactions energy: -245.466 where: short stacking energy: -99.461 Base-Backbone interact. energy: -0.155 local terms energy: -112.344435 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -330.599749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.599749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.599749 (E_RNA) where: Base-Base interactions energy: -228.406 where: short stacking energy: -102.032 Base-Backbone interact. energy: -0.573 local terms energy: -101.620389 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -338.959598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.959598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.959598 (E_RNA) where: Base-Base interactions energy: -236.393 where: short stacking energy: -88.985 Base-Backbone interact. energy: -0.608 local terms energy: -101.958619 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -285.090661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.090661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.090661 (E_RNA) where: Base-Base interactions energy: -173.780 where: short stacking energy: -86.259 Base-Backbone interact. energy: 0.629 local terms energy: -111.939165 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -286.701846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.701846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.701846 (E_RNA) where: Base-Base interactions energy: -186.114 where: short stacking energy: -98.219 Base-Backbone interact. energy: -0.096 local terms energy: -100.491303 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -24.270 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -243.734380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.734380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.734380 (E_RNA) where: Base-Base interactions energy: -147.051 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.441 local terms energy: -96.242352 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -123.031594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.031594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.031594 (E_RNA) where: Base-Base interactions energy: -60.595 where: short stacking energy: -39.479 Base-Backbone interact. energy: -0.366 local terms energy: -62.070344 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -109.296059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.296059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.296059 (E_RNA) where: Base-Base interactions energy: -38.765 where: short stacking energy: -31.585 Base-Backbone interact. energy: 1.005 local terms energy: -71.536199 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: 2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -373.302828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.302828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.302828 (E_RNA) where: Base-Base interactions energy: -258.274 where: short stacking energy: -105.688 Base-Backbone interact. energy: -0.727 local terms energy: -114.302047 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -26.635 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -363.782553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.782553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.782553 (E_RNA) where: Base-Base interactions energy: -240.707 where: short stacking energy: -120.998 Base-Backbone interact. energy: -0.153 local terms energy: -122.922453 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -35.308 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: 226 Temperature: 1.000000 Total energy: -355.578719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.578719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.578719 (E_RNA) where: Base-Base interactions energy: -246.916 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.783 local terms energy: -107.879575 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -342.626911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.626911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.626911 (E_RNA) where: Base-Base interactions energy: -235.240 where: short stacking energy: -110.646 Base-Backbone interact. energy: -0.104 local terms energy: -107.283014 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -333.075288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.075288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.075288 (E_RNA) where: Base-Base interactions energy: -224.969 where: short stacking energy: -87.315 Base-Backbone interact. energy: -0.242 local terms energy: -107.864070 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -270.327995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.327995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.327995 (E_RNA) where: Base-Base interactions energy: -167.314 where: short stacking energy: -78.043 Base-Backbone interact. energy: -0.279 local terms energy: -102.734700 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -22.506 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -264.466546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.466546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.466546 (E_RNA) where: Base-Base interactions energy: -170.139 where: short stacking energy: -76.129 Base-Backbone interact. energy: -0.625 local terms energy: -93.702509 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -21.813 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -243.735569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.735569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.735569 (E_RNA) where: Base-Base interactions energy: -164.599 where: short stacking energy: -74.908 Base-Backbone interact. energy: -0.125 local terms energy: -79.011244 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -124.824336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.824336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.824336 (E_RNA) where: Base-Base interactions energy: -55.672 where: short stacking energy: -43.825 Base-Backbone interact. energy: -0.243 local terms energy: -68.909235 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: 0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -123.233416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.233416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.233416 (E_RNA) where: Base-Base interactions energy: -46.247 where: short stacking energy: -46.247 Base-Backbone interact. energy: -0.147 local terms energy: -76.838931 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -363.681929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.681929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.681929 (E_RNA) where: Base-Base interactions energy: -249.809 where: short stacking energy: -98.429 Base-Backbone interact. energy: -1.135 local terms energy: -112.737735 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -369.467958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.467958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.467958 (E_RNA) where: Base-Base interactions energy: -255.775 where: short stacking energy: -99.549 Base-Backbone interact. energy: -0.106 local terms energy: -113.586904 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -18.105 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: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -343.762695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.762695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.762695 (E_RNA) where: Base-Base interactions energy: -238.097 where: short stacking energy: -111.937 Base-Backbone interact. energy: -1.124 local terms energy: -104.542257 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -334.186558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.186558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.186558 (E_RNA) where: Base-Base interactions energy: -230.832 where: short stacking energy: -99.777 Base-Backbone interact. energy: -0.399 local terms energy: -102.956138 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -341.619989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.619989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.619989 (E_RNA) where: Base-Base interactions energy: -237.843 where: short stacking energy: -91.421 Base-Backbone interact. energy: -0.210 local terms energy: -103.566938 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -264.633798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.633798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.633798 (E_RNA) where: Base-Base interactions energy: -164.739 where: short stacking energy: -75.800 Base-Backbone interact. energy: 0.089 local terms energy: -99.984637 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -268.391687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.391687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.391687 (E_RNA) where: Base-Base interactions energy: -167.684 where: short stacking energy: -74.291 Base-Backbone interact. energy: -0.152 local terms energy: -100.555477 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -240.863801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.863801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.863801 (E_RNA) where: Base-Base interactions energy: -155.785 where: short stacking energy: -71.985 Base-Backbone interact. energy: -0.209 local terms energy: -84.869970 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -112.131456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.131456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.131456 (E_RNA) where: Base-Base interactions energy: -47.167 where: short stacking energy: -36.658 Base-Backbone interact. energy: -0.232 local terms energy: -64.732204 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: 0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -111.100908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.100908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.100908 (E_RNA) where: Base-Base interactions energy: -36.073 where: short stacking energy: -28.036 Base-Backbone interact. energy: 0.799 local terms energy: -75.827183 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -365.157551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.157551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.157551 (E_RNA) where: Base-Base interactions energy: -252.965 where: short stacking energy: -98.256 Base-Backbone interact. energy: -0.986 local terms energy: -111.206633 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -28.462 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -358.025509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.025509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.025509 (E_RNA) where: Base-Base interactions energy: -251.738 where: short stacking energy: -101.760 Base-Backbone interact. energy: -0.581 local terms energy: -105.706316 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -343.435767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.435767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.435767 (E_RNA) where: Base-Base interactions energy: -236.800 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.295 local terms energy: -106.340162 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -359.754102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.754102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.754102 (E_RNA) where: Base-Base interactions energy: -234.989 where: short stacking energy: -107.947 Base-Backbone interact. energy: 0.384 local terms energy: -125.149834 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -337.283692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.283692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.283692 (E_RNA) where: Base-Base interactions energy: -235.092 where: short stacking energy: -92.704 Base-Backbone interact. energy: -0.617 local terms energy: -101.574678 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -288.326575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.326575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.326575 (E_RNA) where: Base-Base interactions energy: -189.999 where: short stacking energy: -75.409 Base-Backbone interact. energy: -0.748 local terms energy: -97.579538 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -18.397 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: 228 Temperature: 1.200000 Total energy: -253.238649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.238649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.238649 (E_RNA) where: Base-Base interactions energy: -164.106 where: short stacking energy: -80.327 Base-Backbone interact. energy: -0.824 local terms energy: -88.308952 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -276.089674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.089674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.089674 (E_RNA) where: Base-Base interactions energy: -168.862 where: short stacking energy: -72.202 Base-Backbone interact. energy: -0.815 local terms energy: -106.412593 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -23.604 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: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -118.916614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.916614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.916614 (E_RNA) where: Base-Base interactions energy: -47.009 where: short stacking energy: -39.567 Base-Backbone interact. energy: -0.047 local terms energy: -71.861035 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -14.005 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: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -125.777503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.777503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.777503 (E_RNA) where: Base-Base interactions energy: -48.610 where: short stacking energy: -25.393 Base-Backbone interact. energy: -0.726 local terms energy: -76.440982 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: 1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -359.326877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.326877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.326877 (E_RNA) where: Base-Base interactions energy: -249.177 where: short stacking energy: -92.291 Base-Backbone interact. energy: -1.432 local terms energy: -108.718015 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -26.643 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -363.303795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.303795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.303795 (E_RNA) where: Base-Base interactions energy: -250.049 where: short stacking energy: -103.647 Base-Backbone interact. energy: -0.195 local terms energy: -113.060106 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -344.978023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.978023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.978023 (E_RNA) where: Base-Base interactions energy: -233.049 where: short stacking energy: -104.893 Base-Backbone interact. energy: -0.684 local terms energy: -111.245013 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -18.727 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -340.914214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.914214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.914214 (E_RNA) where: Base-Base interactions energy: -234.296 where: short stacking energy: -93.735 Base-Backbone interact. energy: -0.789 local terms energy: -105.829058 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -344.618787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.618787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.618787 (E_RNA) where: Base-Base interactions energy: -234.657 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.334 local terms energy: -109.627111 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -292.914110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.914110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.914110 (E_RNA) where: Base-Base interactions energy: -200.915 where: short stacking energy: -82.748 Base-Backbone interact. energy: 0.079 local terms energy: -92.077956 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -257.661958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.661958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.661958 (E_RNA) where: Base-Base interactions energy: -156.731 where: short stacking energy: -76.381 Base-Backbone interact. energy: -0.537 local terms energy: -100.394012 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -268.275976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.275976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.275976 (E_RNA) where: Base-Base interactions energy: -166.804 where: short stacking energy: -76.423 Base-Backbone interact. energy: -0.284 local terms energy: -101.187596 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -14.067 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: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -127.992527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.992527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.992527 (E_RNA) where: Base-Base interactions energy: -52.601 where: short stacking energy: -22.992 Base-Backbone interact. energy: -0.301 local terms energy: -75.090591 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -116.037722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.037722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.037722 (E_RNA) where: Base-Base interactions energy: -45.427 where: short stacking energy: -44.623 Base-Backbone interact. energy: 0.226 local terms energy: -70.837272 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: 2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -366.411171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.411171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.411171 (E_RNA) where: Base-Base interactions energy: -257.082 where: short stacking energy: -103.344 Base-Backbone interact. energy: -0.157 local terms energy: -109.172155 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -355.384649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.384649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.384649 (E_RNA) where: Base-Base interactions energy: -240.488 where: short stacking energy: -95.439 Base-Backbone interact. energy: -0.522 local terms energy: -114.374909 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -363.726235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.726235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.726235 (E_RNA) where: Base-Base interactions energy: -250.387 where: short stacking energy: -98.141 Base-Backbone interact. energy: -0.164 local terms energy: -113.174914 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -336.758126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.758126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.758126 (E_RNA) where: Base-Base interactions energy: -231.283 where: short stacking energy: -102.141 Base-Backbone interact. energy: -0.034 local terms energy: -105.441318 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -358.519760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.519760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.519760 (E_RNA) where: Base-Base interactions energy: -239.762 where: short stacking energy: -117.564 Base-Backbone interact. energy: 0.687 local terms energy: -119.444653 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -316.411222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.411222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.411222 (E_RNA) where: Base-Base interactions energy: -204.993 where: short stacking energy: -93.809 Base-Backbone interact. energy: 0.444 local terms energy: -111.862292 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -29.567 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -274.373374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.373374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.373374 (E_RNA) where: Base-Base interactions energy: -178.394 where: short stacking energy: -80.937 Base-Backbone interact. energy: -0.291 local terms energy: -95.687886 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -258.898974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.898974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.898974 (E_RNA) where: Base-Base interactions energy: -163.423 where: short stacking energy: -79.797 Base-Backbone interact. energy: -0.136 local terms energy: -95.339793 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -116.109369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.109369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.109369 (E_RNA) where: Base-Base interactions energy: -40.948 where: short stacking energy: -39.432 Base-Backbone interact. energy: -0.807 local terms energy: -74.354694 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -111.074906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.074906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.074906 (E_RNA) where: Base-Base interactions energy: -42.910 where: short stacking energy: -37.559 Base-Backbone interact. energy: 1.129 local terms energy: -69.293186 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: 0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -359.947113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.947113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.947113 (E_RNA) where: Base-Base interactions energy: -248.577 where: short stacking energy: -103.747 Base-Backbone interact. energy: -0.246 local terms energy: -111.123741 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -356.126845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.126845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.126845 (E_RNA) where: Base-Base interactions energy: -248.314 where: short stacking energy: -96.756 Base-Backbone interact. energy: -1.029 local terms energy: -106.784365 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -352.671235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.671235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.671235 (E_RNA) where: Base-Base interactions energy: -246.923 where: short stacking energy: -98.605 Base-Backbone interact. energy: -0.319 local terms energy: -105.429343 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -348.747570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.747570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.747570 (E_RNA) where: Base-Base interactions energy: -235.728 where: short stacking energy: -106.273 Base-Backbone interact. energy: -1.768 local terms energy: -111.252201 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -343.904615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.904615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.904615 (E_RNA) where: Base-Base interactions energy: -234.619 where: short stacking energy: -102.677 Base-Backbone interact. energy: -0.080 local terms energy: -109.205951 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -27.602 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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -327.858640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.858640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.858640 (E_RNA) where: Base-Base interactions energy: -223.706 where: short stacking energy: -97.778 Base-Backbone interact. energy: -0.354 local terms energy: -103.798554 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -271.570475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.570475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.570475 (E_RNA) where: Base-Base interactions energy: -184.423 where: short stacking energy: -94.539 Base-Backbone interact. energy: 0.418 local terms energy: -87.565860 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -250.630496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.630496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.630496 (E_RNA) where: Base-Base interactions energy: -161.311 where: short stacking energy: -71.215 Base-Backbone interact. energy: -0.127 local terms energy: -89.191697 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -117.900086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.900086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.900086 (E_RNA) where: Base-Base interactions energy: -50.853 where: short stacking energy: -42.591 Base-Backbone interact. energy: -0.262 local terms energy: -66.785033 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -123.113315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.113315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.113315 (E_RNA) where: Base-Base interactions energy: -72.654 where: short stacking energy: -35.053 Base-Backbone interact. energy: -0.303 local terms energy: -50.155626 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: 3.393 tors. eta vs tors. theta energy: 2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -364.815806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.815806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.815806 (E_RNA) where: Base-Base interactions energy: -244.240 where: short stacking energy: -94.057 Base-Backbone interact. energy: -0.650 local terms energy: -119.925790 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -369.138677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.138677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.138677 (E_RNA) where: Base-Base interactions energy: -246.940 where: short stacking energy: -101.358 Base-Backbone interact. energy: -3.256 local terms energy: -118.941989 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -361.945526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.945526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.945526 (E_RNA) where: Base-Base interactions energy: -237.684 where: short stacking energy: -111.794 Base-Backbone interact. energy: -0.156 local terms energy: -124.105499 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -346.554206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.554206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.554206 (E_RNA) where: Base-Base interactions energy: -242.102 where: short stacking energy: -94.362 Base-Backbone interact. energy: -0.513 local terms energy: -103.939687 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -11.242 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: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -339.702388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.702388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.702388 (E_RNA) where: Base-Base interactions energy: -234.870 where: short stacking energy: -102.436 Base-Backbone interact. energy: -1.044 local terms energy: -103.789042 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -313.982093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.982093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.982093 (E_RNA) where: Base-Base interactions energy: -219.157 where: short stacking energy: -91.709 Base-Backbone interact. energy: -0.431 local terms energy: -94.393380 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -271.935494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.935494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.935494 (E_RNA) where: Base-Base interactions energy: -167.725 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.349 local terms energy: -103.861561 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -250.652560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.652560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.652560 (E_RNA) where: Base-Base interactions energy: -162.736 where: short stacking energy: -81.000 Base-Backbone interact. energy: -0.227 local terms energy: -87.688656 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -165.835895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.835895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.835895 (E_RNA) where: Base-Base interactions energy: -90.862 where: short stacking energy: -60.148 Base-Backbone interact. energy: -0.352 local terms energy: -74.621675 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -147.735578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.735578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.735578 (E_RNA) where: Base-Base interactions energy: -78.932 where: short stacking energy: -49.503 Base-Backbone interact. energy: -0.005 local terms energy: -68.798078 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -3.073 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -382.084821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.084821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.084821 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -107.348 Base-Backbone interact. energy: -0.261 local terms energy: -124.221883 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -359.689881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.689881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.689881 (E_RNA) where: Base-Base interactions energy: -246.317 where: short stacking energy: -91.541 Base-Backbone interact. energy: -1.119 local terms energy: -112.254272 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -25.128 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -340.404831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.404831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.404831 (E_RNA) where: Base-Base interactions energy: -233.559 where: short stacking energy: -107.716 Base-Backbone interact. energy: -0.147 local terms energy: -106.699496 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -30.310 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: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -318.680851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.680851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.680851 (E_RNA) where: Base-Base interactions energy: -208.468 where: short stacking energy: -96.768 Base-Backbone interact. energy: -0.218 local terms energy: -109.994326 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -346.005820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.005820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.005820 (E_RNA) where: Base-Base interactions energy: -241.189 where: short stacking energy: -96.994 Base-Backbone interact. energy: -0.989 local terms energy: -103.828485 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -321.956386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.956386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.956386 (E_RNA) where: Base-Base interactions energy: -226.213 where: short stacking energy: -91.372 Base-Backbone interact. energy: 0.917 local terms energy: -96.660811 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -267.335197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.335197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.335197 (E_RNA) where: Base-Base interactions energy: -172.204 where: short stacking energy: -86.158 Base-Backbone interact. energy: -0.196 local terms energy: -94.935022 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -250.999609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.999609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.999609 (E_RNA) where: Base-Base interactions energy: -164.607 where: short stacking energy: -78.246 Base-Backbone interact. energy: -0.134 local terms energy: -86.259318 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -165.145142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.145142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.145142 (E_RNA) where: Base-Base interactions energy: -86.321 where: short stacking energy: -51.503 Base-Backbone interact. energy: -0.640 local terms energy: -78.184231 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -9.181 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: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -172.766245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.766245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.766245 (E_RNA) where: Base-Base interactions energy: -97.429 where: short stacking energy: -51.934 Base-Backbone interact. energy: -0.198 local terms energy: -75.139402 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -6.036 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: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -368.328027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.328027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.328027 (E_RNA) where: Base-Base interactions energy: -257.707 where: short stacking energy: -103.850 Base-Backbone interact. energy: -0.504 local terms energy: -110.117013 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -362.251272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.251272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.251272 (E_RNA) where: Base-Base interactions energy: -250.493 where: short stacking energy: -107.016 Base-Backbone interact. energy: 0.796 local terms energy: -112.554041 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -342.015958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.015958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.015958 (E_RNA) where: Base-Base interactions energy: -226.893 where: short stacking energy: -100.379 Base-Backbone interact. energy: -0.326 local terms energy: -114.797056 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -31.195 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: 234 Temperature: 1.050000 Total energy: -335.422432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.422432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.422432 (E_RNA) where: Base-Base interactions energy: -229.075 where: short stacking energy: -105.858 Base-Backbone interact. energy: 0.365 local terms energy: -106.712923 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -14.901 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: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -341.727626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.727626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.727626 (E_RNA) where: Base-Base interactions energy: -235.586 where: short stacking energy: -88.797 Base-Backbone interact. energy: -1.639 local terms energy: -104.502655 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -320.032726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.032726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.032726 (E_RNA) where: Base-Base interactions energy: -213.150 where: short stacking energy: -91.117 Base-Backbone interact. energy: 0.027 local terms energy: -106.910689 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -265.220018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.220018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.220018 (E_RNA) where: Base-Base interactions energy: -175.771 where: short stacking energy: -81.133 Base-Backbone interact. energy: -0.362 local terms energy: -89.087029 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -263.976375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.976375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.976375 (E_RNA) where: Base-Base interactions energy: -156.810 where: short stacking energy: -84.310 Base-Backbone interact. energy: -0.590 local terms energy: -106.576567 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -113.083550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.083550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.083550 (E_RNA) where: Base-Base interactions energy: -35.190 where: short stacking energy: -35.890 Base-Backbone interact. energy: -0.070 local terms energy: -77.823134 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -144.917898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.917898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.917898 (E_RNA) where: Base-Base interactions energy: -68.623 where: short stacking energy: -47.628 Base-Backbone interact. energy: -0.667 local terms energy: -75.627892 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -368.196988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.196988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.196988 (E_RNA) where: Base-Base interactions energy: -250.937 where: short stacking energy: -105.193 Base-Backbone interact. energy: -0.704 local terms energy: -116.556704 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -364.123510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.123510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.123510 (E_RNA) where: Base-Base interactions energy: -254.610 where: short stacking energy: -106.897 Base-Backbone interact. energy: -0.160 local terms energy: -109.353399 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -27.996 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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -336.330379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.330379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.330379 (E_RNA) where: Base-Base interactions energy: -229.826 where: short stacking energy: -102.740 Base-Backbone interact. energy: -0.107 local terms energy: -106.397223 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -349.345636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.345636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.345636 (E_RNA) where: Base-Base interactions energy: -236.266 where: short stacking energy: -97.701 Base-Backbone interact. energy: -0.041 local terms energy: -113.038411 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -24.591 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -320.576256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.576256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.576256 (E_RNA) where: Base-Base interactions energy: -212.109 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.126 local terms energy: -108.341528 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -26.837 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -321.079524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.079524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.079524 (E_RNA) where: Base-Base interactions energy: -220.931 where: short stacking energy: -94.354 Base-Backbone interact. energy: -0.883 local terms energy: -99.264963 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -259.864603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.864603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.864603 (E_RNA) where: Base-Base interactions energy: -169.172 where: short stacking energy: -84.017 Base-Backbone interact. energy: -0.330 local terms energy: -90.363436 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -19.152 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -259.494198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.494198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.494198 (E_RNA) where: Base-Base interactions energy: -171.317 where: short stacking energy: -87.187 Base-Backbone interact. energy: -0.497 local terms energy: -87.680276 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -21.612 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -148.635804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.635804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.635804 (E_RNA) where: Base-Base interactions energy: -77.642 where: short stacking energy: -51.809 Base-Backbone interact. energy: -0.176 local terms energy: -70.817654 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -5.549 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: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -130.120500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.120500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.120500 (E_RNA) where: Base-Base interactions energy: -65.241 where: short stacking energy: -35.524 Base-Backbone interact. energy: -0.743 local terms energy: -64.136098 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: 5.529 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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -374.243608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.243608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.243608 (E_RNA) where: Base-Base interactions energy: -250.500 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.223 local terms energy: -123.520502 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -28.474 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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -362.582325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.582325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.582325 (E_RNA) where: Base-Base interactions energy: -255.835 where: short stacking energy: -107.799 Base-Backbone interact. energy: -0.594 local terms energy: -106.153892 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -16.357 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: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -354.607484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.607484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.607484 (E_RNA) where: Base-Base interactions energy: -253.019 where: short stacking energy: -103.779 Base-Backbone interact. energy: -0.243 local terms energy: -101.345637 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -334.269940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.269940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.269940 (E_RNA) where: Base-Base interactions energy: -225.467 where: short stacking energy: -93.959 Base-Backbone interact. energy: -1.322 local terms energy: -107.481130 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -313.044581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.044581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.044581 (E_RNA) where: Base-Base interactions energy: -210.683 where: short stacking energy: -90.638 Base-Backbone interact. energy: -1.383 local terms energy: -100.978669 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -322.059018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.059018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.059018 (E_RNA) where: Base-Base interactions energy: -220.845 where: short stacking energy: -87.634 Base-Backbone interact. energy: -0.365 local terms energy: -100.849068 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -270.903014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.903014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.903014 (E_RNA) where: Base-Base interactions energy: -172.826 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.119 local terms energy: -97.957596 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -235.377959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.377959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.377959 (E_RNA) where: Base-Base interactions energy: -159.869 where: short stacking energy: -65.185 Base-Backbone interact. energy: 5.318 local terms energy: -80.826672 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -141.169150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.169150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.169150 (E_RNA) where: Base-Base interactions energy: -65.251 where: short stacking energy: -38.710 Base-Backbone interact. energy: -0.862 local terms energy: -75.056762 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -0.852 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: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -120.434968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.434968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.434968 (E_RNA) where: Base-Base interactions energy: -44.912 where: short stacking energy: -44.912 Base-Backbone interact. energy: -0.239 local terms energy: -75.284288 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -368.224207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.224207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.224207 (E_RNA) where: Base-Base interactions energy: -255.855 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.197 local terms energy: -112.171987 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -368.245663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.245663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.245663 (E_RNA) where: Base-Base interactions energy: -255.756 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.286 local terms energy: -112.203184 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -361.358014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.358014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.358014 (E_RNA) where: Base-Base interactions energy: -254.302 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.524 local terms energy: -106.532040 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -336.468720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.468720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.468720 (E_RNA) where: Base-Base interactions energy: -229.016 where: short stacking energy: -105.294 Base-Backbone interact. energy: 0.418 local terms energy: -107.870881 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -27.474 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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -326.241763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.241763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.241763 (E_RNA) where: Base-Base interactions energy: -213.526 where: short stacking energy: -101.260 Base-Backbone interact. energy: -0.024 local terms energy: -112.691022 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -31.457 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: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -324.785197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.785197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.785197 (E_RNA) where: Base-Base interactions energy: -226.565 where: short stacking energy: -83.598 Base-Backbone interact. energy: -0.206 local terms energy: -98.014005 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -17.816 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: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -265.188316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.188316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.188316 (E_RNA) where: Base-Base interactions energy: -157.674 where: short stacking energy: -82.480 Base-Backbone interact. energy: -0.040 local terms energy: -107.474276 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -240.020381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.020381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.020381 (E_RNA) where: Base-Base interactions energy: -148.877 where: short stacking energy: -79.785 Base-Backbone interact. energy: -0.125 local terms energy: -91.018211 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -139.350583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.350583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.350583 (E_RNA) where: Base-Base interactions energy: -68.774 where: short stacking energy: -54.551 Base-Backbone interact. energy: -0.236 local terms energy: -70.341085 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -110.187292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.187292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.187292 (E_RNA) where: Base-Base interactions energy: -35.697 where: short stacking energy: -34.185 Base-Backbone interact. energy: 0.303 local terms energy: -74.793687 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -369.156734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.156734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.156734 (E_RNA) where: Base-Base interactions energy: -254.989 where: short stacking energy: -103.429 Base-Backbone interact. energy: -1.323 local terms energy: -112.844856 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -29.431 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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -365.592054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.592054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.592054 (E_RNA) where: Base-Base interactions energy: -247.834 where: short stacking energy: -94.678 Base-Backbone interact. energy: 0.722 local terms energy: -118.480390 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -355.660611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.660611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.660611 (E_RNA) where: Base-Base interactions energy: -244.207 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.189 local terms energy: -111.264858 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -29.725 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -335.931970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.931970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.931970 (E_RNA) where: Base-Base interactions energy: -237.274 where: short stacking energy: -92.261 Base-Backbone interact. energy: -0.092 local terms energy: -98.566075 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -332.687900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.687900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.687900 (E_RNA) where: Base-Base interactions energy: -235.409 where: short stacking energy: -91.431 Base-Backbone interact. energy: -0.622 local terms energy: -96.657346 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -318.763413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.763413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.763413 (E_RNA) where: Base-Base interactions energy: -215.292 where: short stacking energy: -103.223 Base-Backbone interact. energy: -0.612 local terms energy: -102.858993 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -276.975972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.975972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.975972 (E_RNA) where: Base-Base interactions energy: -184.960 where: short stacking energy: -90.425 Base-Backbone interact. energy: 0.085 local terms energy: -92.100564 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -254.549414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.549414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.549414 (E_RNA) where: Base-Base interactions energy: -156.975 where: short stacking energy: -66.381 Base-Backbone interact. energy: 0.822 local terms energy: -98.396087 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -165.976291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.976291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.976291 (E_RNA) where: Base-Base interactions energy: -85.624 where: short stacking energy: -53.084 Base-Backbone interact. energy: -0.175 local terms energy: -80.176545 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -9.621 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -105.954039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.954039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.954039 (E_RNA) where: Base-Base interactions energy: -38.777 where: short stacking energy: -38.777 Base-Backbone interact. energy: -0.102 local terms energy: -67.075081 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -376.637010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.637010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.637010 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -104.394 Base-Backbone interact. energy: -0.366 local terms energy: -120.884415 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -370.489210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.489210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.489210 (E_RNA) where: Base-Base interactions energy: -254.272 where: short stacking energy: -107.053 Base-Backbone interact. energy: -0.235 local terms energy: -115.982009 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -26.817 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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -340.640946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.640946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.640946 (E_RNA) where: Base-Base interactions energy: -228.553 where: short stacking energy: -93.391 Base-Backbone interact. energy: -0.741 local terms energy: -111.347626 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -23.450 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: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -338.193064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.193064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.193064 (E_RNA) where: Base-Base interactions energy: -232.851 where: short stacking energy: -94.787 Base-Backbone interact. energy: -0.197 local terms energy: -105.145487 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -21.504 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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -341.041169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.041169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.041169 (E_RNA) where: Base-Base interactions energy: -237.944 where: short stacking energy: -98.372 Base-Backbone interact. energy: -0.707 local terms energy: -102.389906 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -275.897217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.897217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.897217 (E_RNA) where: Base-Base interactions energy: -175.238 where: short stacking energy: -85.468 Base-Backbone interact. energy: -0.220 local terms energy: -100.439266 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -303.774002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.774002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.774002 (E_RNA) where: Base-Base interactions energy: -206.736 where: short stacking energy: -84.172 Base-Backbone interact. energy: -0.153 local terms energy: -96.884614 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -13.621 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: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -246.974570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.974570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.974570 (E_RNA) where: Base-Base interactions energy: -170.304 where: short stacking energy: -72.352 Base-Backbone interact. energy: -0.079 local terms energy: -76.591371 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -13.897 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: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -163.125578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.125578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.125578 (E_RNA) where: Base-Base interactions energy: -96.885 where: short stacking energy: -42.147 Base-Backbone interact. energy: -0.100 local terms energy: -66.140462 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -108.037502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.037502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.037502 (E_RNA) where: Base-Base interactions energy: -41.709 where: short stacking energy: -31.713 Base-Backbone interact. energy: -1.309 local terms energy: -65.019356 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: 1.661 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -370.215992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.215992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.215992 (E_RNA) where: Base-Base interactions energy: -262.002 where: short stacking energy: -105.798 Base-Backbone interact. energy: -0.630 local terms energy: -107.584450 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -370.944237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.944237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.944237 (E_RNA) where: Base-Base interactions energy: -252.242 where: short stacking energy: -101.761 Base-Backbone interact. energy: -0.391 local terms energy: -118.311529 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -28.313 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: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -360.925531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.925531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.925531 (E_RNA) where: Base-Base interactions energy: -254.172 where: short stacking energy: -101.506 Base-Backbone interact. energy: 0.749 local terms energy: -107.502437 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -335.950951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.950951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.950951 (E_RNA) where: Base-Base interactions energy: -218.278 where: short stacking energy: -98.987 Base-Backbone interact. energy: 4.833 local terms energy: -122.505950 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -31.524 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: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -291.655812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.655812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.655812 (E_RNA) where: Base-Base interactions energy: -184.869 where: short stacking energy: -97.598 Base-Backbone interact. energy: 0.100 local terms energy: -106.886698 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -319.284681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.284681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.284681 (E_RNA) where: Base-Base interactions energy: -214.216 where: short stacking energy: -84.466 Base-Backbone interact. energy: -0.803 local terms energy: -104.265258 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -274.649318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.649318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.649318 (E_RNA) where: Base-Base interactions energy: -171.241 where: short stacking energy: -85.740 Base-Backbone interact. energy: 0.300 local terms energy: -103.709023 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -291.402770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.402770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.402770 (E_RNA) where: Base-Base interactions energy: -199.110 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.284 local terms energy: -92.008881 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -190.345753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.345753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.345753 (E_RNA) where: Base-Base interactions energy: -109.088 where: short stacking energy: -69.126 Base-Backbone interact. energy: 0.294 local terms energy: -81.551034 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -123.443481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.443481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.443481 (E_RNA) where: Base-Base interactions energy: -47.339 where: short stacking energy: -47.339 Base-Backbone interact. energy: -0.198 local terms energy: -75.906284 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -375.367118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.367118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.367118 (E_RNA) where: Base-Base interactions energy: -256.095 where: short stacking energy: -101.672 Base-Backbone interact. energy: -1.300 local terms energy: -117.972438 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -361.578836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.578836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.578836 (E_RNA) where: Base-Base interactions energy: -256.986 where: short stacking energy: -101.997 Base-Backbone interact. energy: -0.748 local terms energy: -103.844006 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -340.563904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.563904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.563904 (E_RNA) where: Base-Base interactions energy: -244.169 where: short stacking energy: -86.787 Base-Backbone interact. energy: -1.007 local terms energy: -95.388141 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -351.443815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.443815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.443815 (E_RNA) where: Base-Base interactions energy: -237.712 where: short stacking energy: -111.584 Base-Backbone interact. energy: -0.028 local terms energy: -113.704084 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -290.963479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.963479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.963479 (E_RNA) where: Base-Base interactions energy: -186.901 where: short stacking energy: -92.904 Base-Backbone interact. energy: 0.483 local terms energy: -104.545009 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -323.251206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.251206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.251206 (E_RNA) where: Base-Base interactions energy: -227.087 where: short stacking energy: -87.188 Base-Backbone interact. energy: -1.023 local terms energy: -95.141133 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -16.185 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -269.977919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.977919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.977919 (E_RNA) where: Base-Base interactions energy: -185.660 where: short stacking energy: -87.080 Base-Backbone interact. energy: -0.461 local terms energy: -83.856659 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -11.027 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -309.093488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.093488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.093488 (E_RNA) where: Base-Base interactions energy: -210.070 where: short stacking energy: -92.313 Base-Backbone interact. energy: -0.432 local terms energy: -98.591149 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -183.839919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.839919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.839919 (E_RNA) where: Base-Base interactions energy: -102.569 where: short stacking energy: -62.868 Base-Backbone interact. energy: 0.105 local terms energy: -81.376212 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.916 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: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -122.938468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.938468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.938468 (E_RNA) where: Base-Base interactions energy: -61.207 where: short stacking energy: -37.155 Base-Backbone interact. energy: 2.135 local terms energy: -63.866417 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -367.645523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.645523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.645523 (E_RNA) where: Base-Base interactions energy: -254.312 where: short stacking energy: -105.869 Base-Backbone interact. energy: -0.737 local terms energy: -112.596679 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -353.204018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.204018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.204018 (E_RNA) where: Base-Base interactions energy: -245.194 where: short stacking energy: -89.648 Base-Backbone interact. energy: -0.545 local terms energy: -107.464584 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -350.540789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.540789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.540789 (E_RNA) where: Base-Base interactions energy: -231.611 where: short stacking energy: -108.440 Base-Backbone interact. energy: -0.602 local terms energy: -118.327863 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -342.333828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.333828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.333828 (E_RNA) where: Base-Base interactions energy: -234.806 where: short stacking energy: -90.086 Base-Backbone interact. energy: -2.046 local terms energy: -105.481979 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -344.850362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.850362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.850362 (E_RNA) where: Base-Base interactions energy: -233.009 where: short stacking energy: -92.086 Base-Backbone interact. energy: -0.657 local terms energy: -111.184320 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -264.411185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.411185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.411185 (E_RNA) where: Base-Base interactions energy: -164.541 where: short stacking energy: -80.665 Base-Backbone interact. energy: -0.215 local terms energy: -99.655296 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -19.349 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -325.194143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.194143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.194143 (E_RNA) where: Base-Base interactions energy: -219.491 where: short stacking energy: -98.370 Base-Backbone interact. energy: -0.322 local terms energy: -105.381220 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -274.080576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.080576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.080576 (E_RNA) where: Base-Base interactions energy: -175.769 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.403 local terms energy: -97.908293 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -168.391182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.391182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.391182 (E_RNA) where: Base-Base interactions energy: -92.235 where: short stacking energy: -49.566 Base-Backbone interact. energy: -0.237 local terms energy: -75.919422 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -107.811238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.811238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.811238 (E_RNA) where: Base-Base interactions energy: -39.382 where: short stacking energy: -39.382 Base-Backbone interact. energy: -0.426 local terms energy: -68.002539 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -373.330512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.330512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.330512 (E_RNA) where: Base-Base interactions energy: -256.411 where: short stacking energy: -103.394 Base-Backbone interact. energy: -0.456 local terms energy: -116.463931 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -355.986131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.986131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.986131 (E_RNA) where: Base-Base interactions energy: -241.131 where: short stacking energy: -100.959 Base-Backbone interact. energy: -0.354 local terms energy: -114.500332 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -348.369621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.369621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.369621 (E_RNA) where: Base-Base interactions energy: -246.591 where: short stacking energy: -93.804 Base-Backbone interact. energy: -0.206 local terms energy: -101.573090 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -23.070 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: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -343.446941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.446941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.446941 (E_RNA) where: Base-Base interactions energy: -235.769 where: short stacking energy: -97.378 Base-Backbone interact. energy: -0.159 local terms energy: -107.519032 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -345.403768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.403768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.403768 (E_RNA) where: Base-Base interactions energy: -236.955 where: short stacking energy: -96.846 Base-Backbone interact. energy: -0.129 local terms energy: -108.319659 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -317.607883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.607883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.607883 (E_RNA) where: Base-Base interactions energy: -221.926 where: short stacking energy: -92.830 Base-Backbone interact. energy: -0.724 local terms energy: -94.957429 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -17.677 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -260.910312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.910312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.910312 (E_RNA) where: Base-Base interactions energy: -171.308 where: short stacking energy: -80.547 Base-Backbone interact. energy: -0.505 local terms energy: -89.096934 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -264.632413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.632413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.632413 (E_RNA) where: Base-Base interactions energy: -167.398 where: short stacking energy: -87.331 Base-Backbone interact. energy: -1.019 local terms energy: -96.215881 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -176.446742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.446742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.446742 (E_RNA) where: Base-Base interactions energy: -99.257 where: short stacking energy: -54.582 Base-Backbone interact. energy: -1.211 local terms energy: -75.978912 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -118.561886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.561886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.561886 (E_RNA) where: Base-Base interactions energy: -48.499 where: short stacking energy: -44.178 Base-Backbone interact. energy: -0.932 local terms energy: -69.130267 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -4.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -361.931272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.931272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.931272 (E_RNA) where: Base-Base interactions energy: -252.651 where: short stacking energy: -107.134 Base-Backbone interact. energy: -0.409 local terms energy: -108.871951 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -341.746504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.746504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.746504 (E_RNA) where: Base-Base interactions energy: -237.366 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.112 local terms energy: -104.267776 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -24.313 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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -359.368026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.368026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.368026 (E_RNA) where: Base-Base interactions energy: -246.965 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.228 local terms energy: -112.174270 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -343.240533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.240533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.240533 (E_RNA) where: Base-Base interactions energy: -228.964 where: short stacking energy: -91.607 Base-Backbone interact. energy: -0.280 local terms energy: -113.996510 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -336.062428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.062428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.062428 (E_RNA) where: Base-Base interactions energy: -232.042 where: short stacking energy: -87.090 Base-Backbone interact. energy: -0.160 local terms energy: -103.860212 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -26.709 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: 244 Temperature: 1.150000 Total energy: -305.720657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.720657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.720657 (E_RNA) where: Base-Base interactions energy: -207.567 where: short stacking energy: -85.522 Base-Backbone interact. energy: -0.876 local terms energy: -97.278008 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -275.447759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.447759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.447759 (E_RNA) where: Base-Base interactions energy: -181.383 where: short stacking energy: -88.206 Base-Backbone interact. energy: -0.267 local terms energy: -93.797356 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -240.906899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.906899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.906899 (E_RNA) where: Base-Base interactions energy: -146.882 where: short stacking energy: -73.826 Base-Backbone interact. energy: -0.363 local terms energy: -93.662386 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -162.457038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.457038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.457038 (E_RNA) where: Base-Base interactions energy: -91.378 where: short stacking energy: -44.700 Base-Backbone interact. energy: 0.210 local terms energy: -71.289237 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -117.965600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.965600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.965600 (E_RNA) where: Base-Base interactions energy: -39.210 where: short stacking energy: -35.138 Base-Backbone interact. energy: 0.053 local terms energy: -78.809036 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -362.292635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.292635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.292635 (E_RNA) where: Base-Base interactions energy: -252.459 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.159 local terms energy: -109.674523 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -354.393572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.393572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.393572 (E_RNA) where: Base-Base interactions energy: -253.373 where: short stacking energy: -100.323 Base-Backbone interact. energy: -0.295 local terms energy: -100.725305 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -327.691893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.691893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.691893 (E_RNA) where: Base-Base interactions energy: -225.964 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.126 local terms energy: -101.601682 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -345.083201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.083201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.083201 (E_RNA) where: Base-Base interactions energy: -243.327 where: short stacking energy: -99.026 Base-Backbone interact. energy: -0.897 local terms energy: -100.858718 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -332.839671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.839671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.839671 (E_RNA) where: Base-Base interactions energy: -236.869 where: short stacking energy: -85.783 Base-Backbone interact. energy: -0.990 local terms energy: -94.980402 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -269.480120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.480120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.480120 (E_RNA) where: Base-Base interactions energy: -168.212 where: short stacking energy: -77.179 Base-Backbone interact. energy: -1.204 local terms energy: -100.064537 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -22.729 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: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -308.646525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.646525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.646525 (E_RNA) where: Base-Base interactions energy: -210.529 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.129 local terms energy: -97.988059 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -240.995386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.995386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.995386 (E_RNA) where: Base-Base interactions energy: -149.749 where: short stacking energy: -73.061 Base-Backbone interact. energy: 1.551 local terms energy: -92.797600 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -114.965454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.965454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.965454 (E_RNA) where: Base-Base interactions energy: -44.566 where: short stacking energy: -35.302 Base-Backbone interact. energy: -0.497 local terms energy: -69.902772 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -124.497214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.497214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.497214 (E_RNA) where: Base-Base interactions energy: -57.001 where: short stacking energy: -44.651 Base-Backbone interact. energy: -0.553 local terms energy: -66.942994 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -363.189479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.189479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.189479 (E_RNA) where: Base-Base interactions energy: -248.971 where: short stacking energy: -98.772 Base-Backbone interact. energy: -0.238 local terms energy: -113.979995 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -363.008149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.008149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.008149 (E_RNA) where: Base-Base interactions energy: -252.806 where: short stacking energy: -102.819 Base-Backbone interact. energy: -0.103 local terms energy: -110.099120 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -27.036 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -332.319057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.319057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.319057 (E_RNA) where: Base-Base interactions energy: -224.257 where: short stacking energy: -94.820 Base-Backbone interact. energy: -0.185 local terms energy: -107.876560 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -338.068279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.068279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.068279 (E_RNA) where: Base-Base interactions energy: -232.130 where: short stacking energy: -95.858 Base-Backbone interact. energy: -0.070 local terms energy: -105.867892 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -332.521798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.521798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.521798 (E_RNA) where: Base-Base interactions energy: -234.216 where: short stacking energy: -89.680 Base-Backbone interact. energy: -0.152 local terms energy: -98.154556 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -283.583681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.583681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.583681 (E_RNA) where: Base-Base interactions energy: -192.367 where: short stacking energy: -96.142 Base-Backbone interact. energy: -1.327 local terms energy: -89.890348 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -319.636720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.636720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.636720 (E_RNA) where: Base-Base interactions energy: -218.804 where: short stacking energy: -87.403 Base-Backbone interact. energy: 0.586 local terms energy: -101.418760 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -243.944671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.944671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.944671 (E_RNA) where: Base-Base interactions energy: -148.686 where: short stacking energy: -72.685 Base-Backbone interact. energy: -0.655 local terms energy: -94.603269 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -128.723076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.723076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.723076 (E_RNA) where: Base-Base interactions energy: -55.192 where: short stacking energy: -35.496 Base-Backbone interact. energy: -0.290 local terms energy: -73.240956 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -10.290 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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -101.905074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.905074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.905074 (E_RNA) where: Base-Base interactions energy: -40.443 where: short stacking energy: -27.040 Base-Backbone interact. energy: -0.106 local terms energy: -61.356239 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: 0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -360.821420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.821420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.821420 (E_RNA) where: Base-Base interactions energy: -255.462 where: short stacking energy: -100.777 Base-Backbone interact. energy: 0.370 local terms energy: -105.728707 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -24.380 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -354.526386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.526386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.526386 (E_RNA) where: Base-Base interactions energy: -248.840 where: short stacking energy: -97.760 Base-Backbone interact. energy: -0.290 local terms energy: -105.396856 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -21.031 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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -347.745622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.745622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.745622 (E_RNA) where: Base-Base interactions energy: -237.125 where: short stacking energy: -109.522 Base-Backbone interact. energy: -2.219 local terms energy: -108.401207 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -26.702 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -343.253782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.253782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.253782 (E_RNA) where: Base-Base interactions energy: -248.697 where: short stacking energy: -98.578 Base-Backbone interact. energy: 0.112 local terms energy: -94.669602 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -353.905941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.905941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.905941 (E_RNA) where: Base-Base interactions energy: -244.478 where: short stacking energy: -90.737 Base-Backbone interact. energy: -1.954 local terms energy: -107.474314 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -15.017 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: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -324.997119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.997119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.997119 (E_RNA) where: Base-Base interactions energy: -219.002 where: short stacking energy: -102.590 Base-Backbone interact. energy: -0.399 local terms energy: -105.595636 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -24.857 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: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -291.184807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.184807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.184807 (E_RNA) where: Base-Base interactions energy: -179.126 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.166 local terms energy: -111.892524 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -256.564326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.564326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.564326 (E_RNA) where: Base-Base interactions energy: -168.466 where: short stacking energy: -84.067 Base-Backbone interact. energy: 0.045 local terms energy: -88.143012 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -11.290 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -116.771441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.771441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.771441 (E_RNA) where: Base-Base interactions energy: -51.027 where: short stacking energy: -51.027 Base-Backbone interact. energy: -0.124 local terms energy: -65.620950 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -118.395119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.395119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.395119 (E_RNA) where: Base-Base interactions energy: -58.977 where: short stacking energy: -42.914 Base-Backbone interact. energy: 0.841 local terms energy: -60.259196 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -363.349060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.349060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.349060 (E_RNA) where: Base-Base interactions energy: -258.855 where: short stacking energy: -99.296 Base-Backbone interact. energy: -0.138 local terms energy: -104.355923 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -360.163774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.163774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.163774 (E_RNA) where: Base-Base interactions energy: -247.415 where: short stacking energy: -99.287 Base-Backbone interact. energy: -1.115 local terms energy: -111.634153 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -24.874 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: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -354.635927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.635927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.635927 (E_RNA) where: Base-Base interactions energy: -247.867 where: short stacking energy: -92.469 Base-Backbone interact. energy: -0.901 local terms energy: -105.867991 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -23.845 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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -324.094564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.094564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.094564 (E_RNA) where: Base-Base interactions energy: -225.539 where: short stacking energy: -105.170 Base-Backbone interact. energy: -0.375 local terms energy: -98.180597 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -10.513 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -333.752613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.752613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.752613 (E_RNA) where: Base-Base interactions energy: -221.065 where: short stacking energy: -100.087 Base-Backbone interact. energy: -0.012 local terms energy: -112.675586 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -330.156217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.156217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.156217 (E_RNA) where: Base-Base interactions energy: -237.847 where: short stacking energy: -91.276 Base-Backbone interact. energy: -0.453 local terms energy: -91.855418 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -264.167628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.167628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.167628 (E_RNA) where: Base-Base interactions energy: -165.360 where: short stacking energy: -82.697 Base-Backbone interact. energy: -0.863 local terms energy: -97.944773 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -261.774107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.774107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.774107 (E_RNA) where: Base-Base interactions energy: -169.565 where: short stacking energy: -93.432 Base-Backbone interact. energy: -0.877 local terms energy: -91.331501 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -22.866 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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -133.538121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.538121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.538121 (E_RNA) where: Base-Base interactions energy: -53.217 where: short stacking energy: -53.217 Base-Backbone interact. energy: -0.323 local terms energy: -79.998694 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -132.488903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.488903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.488903 (E_RNA) where: Base-Base interactions energy: -70.103 where: short stacking energy: -40.421 Base-Backbone interact. energy: 1.721 local terms energy: -64.106855 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -4.191 tors. eta vs tors. theta energy: -0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -370.928825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.928825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.928825 (E_RNA) where: Base-Base interactions energy: -248.605 where: short stacking energy: -108.883 Base-Backbone interact. energy: -0.330 local terms energy: -121.994021 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -349.096321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.096321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.096321 (E_RNA) where: Base-Base interactions energy: -243.161 where: short stacking energy: -96.525 Base-Backbone interact. energy: -0.434 local terms energy: -105.501220 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -365.756821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.756821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.756821 (E_RNA) where: Base-Base interactions energy: -254.612 where: short stacking energy: -105.819 Base-Backbone interact. energy: -0.219 local terms energy: -110.925398 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -332.473850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.473850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.473850 (E_RNA) where: Base-Base interactions energy: -224.329 where: short stacking energy: -92.420 Base-Backbone interact. energy: -0.245 local terms energy: -107.899579 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -311.035705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.035705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.035705 (E_RNA) where: Base-Base interactions energy: -210.888 where: short stacking energy: -84.606 Base-Backbone interact. energy: -0.249 local terms energy: -99.898054 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -341.418894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.418894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.418894 (E_RNA) where: Base-Base interactions energy: -240.651 where: short stacking energy: -94.610 Base-Backbone interact. energy: -0.365 local terms energy: -100.403573 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -258.939592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.939592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.939592 (E_RNA) where: Base-Base interactions energy: -159.471 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.114 local terms energy: -99.355439 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -14.443 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -255.367638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.367638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.367638 (E_RNA) where: Base-Base interactions energy: -169.732 where: short stacking energy: -79.089 Base-Backbone interact. energy: -0.842 local terms energy: -84.793524 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -136.320937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.320937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.320937 (E_RNA) where: Base-Base interactions energy: -43.832 where: short stacking energy: -43.832 Base-Backbone interact. energy: -0.088 local terms energy: -92.401154 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -9.556 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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -119.458944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.458944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.458944 (E_RNA) where: Base-Base interactions energy: -53.230 where: short stacking energy: -37.569 Base-Backbone interact. energy: -1.033 local terms energy: -65.195600 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -371.797473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.797473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.797473 (E_RNA) where: Base-Base interactions energy: -253.736 where: short stacking energy: -107.033 Base-Backbone interact. energy: -0.011 local terms energy: -118.050344 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -26.825 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: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -361.692648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.692648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.692648 (E_RNA) where: Base-Base interactions energy: -257.849 where: short stacking energy: -100.832 Base-Backbone interact. energy: -1.181 local terms energy: -102.662891 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -344.202983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.202983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.202983 (E_RNA) where: Base-Base interactions energy: -239.411 where: short stacking energy: -94.584 Base-Backbone interact. energy: -0.332 local terms energy: -104.460180 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -22.310 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -360.571188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.571188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.571188 (E_RNA) where: Base-Base interactions energy: -247.832 where: short stacking energy: -98.558 Base-Backbone interact. energy: -0.198 local terms energy: -112.540844 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -348.419949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.419949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.419949 (E_RNA) where: Base-Base interactions energy: -241.078 where: short stacking energy: -93.532 Base-Backbone interact. energy: -0.090 local terms energy: -107.252548 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -301.594718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.594718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.594718 (E_RNA) where: Base-Base interactions energy: -203.249 where: short stacking energy: -83.992 Base-Backbone interact. energy: -0.168 local terms energy: -98.178255 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -26.774 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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -259.167195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.167195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.167195 (E_RNA) where: Base-Base interactions energy: -159.175 where: short stacking energy: -75.423 Base-Backbone interact. energy: -0.097 local terms energy: -99.895247 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -246.537723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.537723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.537723 (E_RNA) where: Base-Base interactions energy: -151.093 where: short stacking energy: -70.863 Base-Backbone interact. energy: 0.563 local terms energy: -96.008430 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -117.090407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.090407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.090407 (E_RNA) where: Base-Base interactions energy: -52.173 where: short stacking energy: -41.603 Base-Backbone interact. energy: -0.207 local terms energy: -64.710811 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: 1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -121.257381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.257381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.257381 (E_RNA) where: Base-Base interactions energy: -51.257 where: short stacking energy: -50.305 Base-Backbone interact. energy: 0.523 local terms energy: -70.523987 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -363.404838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.404838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.404838 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -96.771 Base-Backbone interact. energy: -0.404 local terms energy: -116.439676 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -357.740044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.740044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.740044 (E_RNA) where: Base-Base interactions energy: -246.505 where: short stacking energy: -100.277 Base-Backbone interact. energy: -0.391 local terms energy: -110.843355 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -22.921 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -348.634736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.634736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.634736 (E_RNA) where: Base-Base interactions energy: -230.205 where: short stacking energy: -101.063 Base-Backbone interact. energy: -0.353 local terms energy: -118.076161 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -344.173428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.173428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.173428 (E_RNA) where: Base-Base interactions energy: -238.254 where: short stacking energy: -84.219 Base-Backbone interact. energy: -1.140 local terms energy: -104.779590 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -342.555891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.555891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.555891 (E_RNA) where: Base-Base interactions energy: -244.079 where: short stacking energy: -95.567 Base-Backbone interact. energy: -0.210 local terms energy: -98.267612 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -268.710713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.710713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.710713 (E_RNA) where: Base-Base interactions energy: -167.724 where: short stacking energy: -80.531 Base-Backbone interact. energy: -0.457 local terms energy: -100.529678 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -306.756550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.756550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.756550 (E_RNA) where: Base-Base interactions energy: -204.876 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.175 local terms energy: -101.706310 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -238.809701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.809701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.809701 (E_RNA) where: Base-Base interactions energy: -148.666 where: short stacking energy: -75.836 Base-Backbone interact. energy: -0.252 local terms energy: -89.890859 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -142.961303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.961303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.961303 (E_RNA) where: Base-Base interactions energy: -72.825 where: short stacking energy: -43.857 Base-Backbone interact. energy: -0.412 local terms energy: -69.724127 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -118.437868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.437868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.437868 (E_RNA) where: Base-Base interactions energy: -48.262 where: short stacking energy: -36.587 Base-Backbone interact. energy: 1.922 local terms energy: -72.097986 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -362.293418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.293418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.293418 (E_RNA) where: Base-Base interactions energy: -246.704 where: short stacking energy: -101.703 Base-Backbone interact. energy: -0.477 local terms energy: -115.112910 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -362.561094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.561094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.561094 (E_RNA) where: Base-Base interactions energy: -252.262 where: short stacking energy: -94.660 Base-Backbone interact. energy: -0.093 local terms energy: -110.206194 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -364.445884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.445884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.445884 (E_RNA) where: Base-Base interactions energy: -252.256 where: short stacking energy: -95.125 Base-Backbone interact. energy: -0.175 local terms energy: -112.015248 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -339.863039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.863039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.863039 (E_RNA) where: Base-Base interactions energy: -228.653 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.014 local terms energy: -111.196426 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -340.652168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.652168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.652168 (E_RNA) where: Base-Base interactions energy: -230.266 where: short stacking energy: -92.954 Base-Backbone interact. energy: -0.337 local terms energy: -110.048720 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -246.821163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.821163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.821163 (E_RNA) where: Base-Base interactions energy: -150.338 where: short stacking energy: -67.952 Base-Backbone interact. energy: -0.357 local terms energy: -96.126619 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -261.534468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.534468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.534468 (E_RNA) where: Base-Base interactions energy: -163.098 where: short stacking energy: -80.936 Base-Backbone interact. energy: -0.679 local terms energy: -97.757146 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -293.422831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.422831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.422831 (E_RNA) where: Base-Base interactions energy: -208.540 where: short stacking energy: -87.747 Base-Backbone interact. energy: -0.416 local terms energy: -84.466483 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -21.476 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: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -136.171534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.171534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.171534 (E_RNA) where: Base-Base interactions energy: -55.774 where: short stacking energy: -55.774 Base-Backbone interact. energy: -0.256 local terms energy: -80.141366 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -10.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -119.907704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.907704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.907704 (E_RNA) where: Base-Base interactions energy: -58.621 where: short stacking energy: -40.087 Base-Backbone interact. energy: -0.370 local terms energy: -60.917380 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -369.927451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.927451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.927451 (E_RNA) where: Base-Base interactions energy: -257.967 where: short stacking energy: -112.956 Base-Backbone interact. energy: -0.415 local terms energy: -111.545570 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -29.955 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: 253 Temperature: 0.950000 Total energy: -358.695415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.695415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.695415 (E_RNA) where: Base-Base interactions energy: -251.779 where: short stacking energy: -96.592 Base-Backbone interact. energy: -0.024 local terms energy: -106.892019 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -28.166 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: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -354.161482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.161482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.161482 (E_RNA) where: Base-Base interactions energy: -249.084 where: short stacking energy: -99.864 Base-Backbone interact. energy: -0.083 local terms energy: -104.994922 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -349.606146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.606146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.606146 (E_RNA) where: Base-Base interactions energy: -246.258 where: short stacking energy: -96.178 Base-Backbone interact. energy: -0.159 local terms energy: -103.188925 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -310.192562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.192562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.192562 (E_RNA) where: Base-Base interactions energy: -214.800 where: short stacking energy: -84.767 Base-Backbone interact. energy: -0.149 local terms energy: -95.243324 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -22.262 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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -271.743467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.743467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.743467 (E_RNA) where: Base-Base interactions energy: -173.817 where: short stacking energy: -79.337 Base-Backbone interact. energy: -0.135 local terms energy: -97.791376 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -270.535729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.535729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.535729 (E_RNA) where: Base-Base interactions energy: -175.966 where: short stacking energy: -85.745 Base-Backbone interact. energy: -0.007 local terms energy: -94.563094 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -23.677 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -280.454820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.454820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.454820 (E_RNA) where: Base-Base interactions energy: -198.417 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.113 local terms energy: -81.924882 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -122.303357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.303357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.303357 (E_RNA) where: Base-Base interactions energy: -49.150 where: short stacking energy: -42.449 Base-Backbone interact. energy: -0.234 local terms energy: -72.919281 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -119.204301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.204301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.204301 (E_RNA) where: Base-Base interactions energy: -61.273 where: short stacking energy: -49.759 Base-Backbone interact. energy: 0.296 local terms energy: -58.227205 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -10.901 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -364.786057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.786057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.786057 (E_RNA) where: Base-Base interactions energy: -246.502 where: short stacking energy: -100.231 Base-Backbone interact. energy: 0.049 local terms energy: -118.333308 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -360.522533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.522533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.522533 (E_RNA) where: Base-Base interactions energy: -251.523 where: short stacking energy: -107.894 Base-Backbone interact. energy: -1.108 local terms energy: -107.892247 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -359.807073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.807073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.807073 (E_RNA) where: Base-Base interactions energy: -247.459 where: short stacking energy: -96.588 Base-Backbone interact. energy: 0.168 local terms energy: -112.516573 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -327.378477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.378477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.378477 (E_RNA) where: Base-Base interactions energy: -230.439 where: short stacking energy: -85.829 Base-Backbone interact. energy: 0.260 local terms energy: -97.199709 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -333.172824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.172824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.172824 (E_RNA) where: Base-Base interactions energy: -221.194 where: short stacking energy: -94.900 Base-Backbone interact. energy: -0.408 local terms energy: -111.571142 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -269.897310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.897310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.897310 (E_RNA) where: Base-Base interactions energy: -160.113 where: short stacking energy: -80.981 Base-Backbone interact. energy: -0.131 local terms energy: -109.652915 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -284.955911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.955911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.955911 (E_RNA) where: Base-Base interactions energy: -185.741 where: short stacking energy: -78.930 Base-Backbone interact. energy: 0.145 local terms energy: -99.359404 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -279.142450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.142450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.142450 (E_RNA) where: Base-Base interactions energy: -183.503 where: short stacking energy: -91.888 Base-Backbone interact. energy: -0.011 local terms energy: -95.628435 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -129.502431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.502431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.502431 (E_RNA) where: Base-Base interactions energy: -54.578 where: short stacking energy: -40.275 Base-Backbone interact. energy: -0.253 local terms energy: -74.671517 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -107.253661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.253661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.253661 (E_RNA) where: Base-Base interactions energy: -38.109 where: short stacking energy: -31.479 Base-Backbone interact. energy: 0.676 local terms energy: -69.820585 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -363.961944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.961944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.961944 (E_RNA) where: Base-Base interactions energy: -249.374 where: short stacking energy: -100.625 Base-Backbone interact. energy: -0.261 local terms energy: -114.326501 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -356.050779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.050779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.050779 (E_RNA) where: Base-Base interactions energy: -246.798 where: short stacking energy: -99.736 Base-Backbone interact. energy: -0.486 local terms energy: -108.767370 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -29.215 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: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -346.897969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.897969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.897969 (E_RNA) where: Base-Base interactions energy: -244.990 where: short stacking energy: -103.412 Base-Backbone interact. energy: -0.810 local terms energy: -101.098147 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -332.659927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.659927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.659927 (E_RNA) where: Base-Base interactions energy: -223.066 where: short stacking energy: -95.075 Base-Backbone interact. energy: 0.420 local terms energy: -110.014053 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -339.764550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.764550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.764550 (E_RNA) where: Base-Base interactions energy: -244.573 where: short stacking energy: -96.578 Base-Backbone interact. energy: -0.084 local terms energy: -95.107619 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -320.407794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.407794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.407794 (E_RNA) where: Base-Base interactions energy: -214.430 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.231 local terms energy: -105.747553 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -255.125181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.125181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.125181 (E_RNA) where: Base-Base interactions energy: -166.563 where: short stacking energy: -70.596 Base-Backbone interact. energy: 5.104 local terms energy: -93.665325 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -258.599572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.599572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.599572 (E_RNA) where: Base-Base interactions energy: -167.742 where: short stacking energy: -92.008 Base-Backbone interact. energy: 1.957 local terms energy: -92.814401 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -121.701336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.701336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.701336 (E_RNA) where: Base-Base interactions energy: -44.488 where: short stacking energy: -30.583 Base-Backbone interact. energy: -0.448 local terms energy: -76.764900 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -120.262600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.262600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.262600 (E_RNA) where: Base-Base interactions energy: -48.575 where: short stacking energy: -35.414 Base-Backbone interact. energy: -0.228 local terms energy: -71.459599 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -363.243702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.243702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.243702 (E_RNA) where: Base-Base interactions energy: -254.460 where: short stacking energy: -106.462 Base-Backbone interact. energy: 1.044 local terms energy: -109.827501 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -28.718 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -346.812660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.812660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.812660 (E_RNA) where: Base-Base interactions energy: -236.054 where: short stacking energy: -87.205 Base-Backbone interact. energy: 0.062 local terms energy: -110.820998 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -21.935 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -352.529290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.529290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.529290 (E_RNA) where: Base-Base interactions energy: -227.198 where: short stacking energy: -100.666 Base-Backbone interact. energy: -0.938 local terms energy: -124.393274 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -30.811 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: 256 Temperature: 1.050000 Total energy: -334.474384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.474384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.474384 (E_RNA) where: Base-Base interactions energy: -222.923 where: short stacking energy: -88.563 Base-Backbone interact. energy: -0.531 local terms energy: -111.019932 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -24.291 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: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -343.400650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.400650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.400650 (E_RNA) where: Base-Base interactions energy: -239.540 where: short stacking energy: -92.690 Base-Backbone interact. energy: 2.123 local terms energy: -105.983282 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -311.134115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.134115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.134115 (E_RNA) where: Base-Base interactions energy: -212.276 where: short stacking energy: -80.904 Base-Backbone interact. energy: -0.091 local terms energy: -98.766989 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -261.988512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.988512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.988512 (E_RNA) where: Base-Base interactions energy: -164.912 where: short stacking energy: -82.628 Base-Backbone interact. energy: -0.305 local terms energy: -96.771733 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -275.016137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.016137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.016137 (E_RNA) where: Base-Base interactions energy: -193.269 where: short stacking energy: -73.426 Base-Backbone interact. energy: -0.316 local terms energy: -81.431221 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -16.367 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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -115.073947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.073947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.073947 (E_RNA) where: Base-Base interactions energy: -43.965 where: short stacking energy: -33.505 Base-Backbone interact. energy: 1.136 local terms energy: -72.245326 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: 2.682 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: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -104.664266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.664266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.664266 (E_RNA) where: Base-Base interactions energy: -28.648 where: short stacking energy: -28.454 Base-Backbone interact. energy: 1.359 local terms energy: -77.375530 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -361.188388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.188388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.188388 (E_RNA) where: Base-Base interactions energy: -248.265 where: short stacking energy: -95.801 Base-Backbone interact. energy: -1.195 local terms energy: -111.728331 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -22.247 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -353.164802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.164802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.164802 (E_RNA) where: Base-Base interactions energy: -231.589 where: short stacking energy: -105.789 Base-Backbone interact. energy: -0.502 local terms energy: -121.074729 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -28.657 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: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -344.354616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.354616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.354616 (E_RNA) where: Base-Base interactions energy: -228.220 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.805 local terms energy: -115.330146 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -354.070838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.070838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.070838 (E_RNA) where: Base-Base interactions energy: -244.859 where: short stacking energy: -104.745 Base-Backbone interact. energy: -0.181 local terms energy: -109.030121 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -321.218820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.218820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.218820 (E_RNA) where: Base-Base interactions energy: -226.539 where: short stacking energy: -94.458 Base-Backbone interact. energy: -0.387 local terms energy: -94.292535 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -24.312 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: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -308.240670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.240670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.240670 (E_RNA) where: Base-Base interactions energy: -207.795 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.118 local terms energy: -100.327572 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -274.036066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.036066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.036066 (E_RNA) where: Base-Base interactions energy: -176.864 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.437 local terms energy: -96.734716 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -274.828123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.828123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.828123 (E_RNA) where: Base-Base interactions energy: -180.731 where: short stacking energy: -65.989 Base-Backbone interact. energy: 0.041 local terms energy: -94.138854 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -133.576225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.576225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.576225 (E_RNA) where: Base-Base interactions energy: -74.901 where: short stacking energy: -44.187 Base-Backbone interact. energy: 0.574 local terms energy: -59.249000 where: bonds (distance) C4'-P energy: -7.284 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -8.416 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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -123.430783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.430783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.430783 (E_RNA) where: Base-Base interactions energy: -46.624 where: short stacking energy: -46.624 Base-Backbone interact. energy: 2.065 local terms energy: -78.871871 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -364.847975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.847975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.847975 (E_RNA) where: Base-Base interactions energy: -236.004 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.455 local terms energy: -128.389412 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -358.661323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.661323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.661323 (E_RNA) where: Base-Base interactions energy: -247.598 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.120 local terms energy: -110.943285 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -359.883900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.883900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.883900 (E_RNA) where: Base-Base interactions energy: -249.952 where: short stacking energy: -99.869 Base-Backbone interact. energy: -0.688 local terms energy: -109.243754 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -26.708 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -347.332519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.332519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.332519 (E_RNA) where: Base-Base interactions energy: -240.105 where: short stacking energy: -93.557 Base-Backbone interact. energy: -0.328 local terms energy: -106.899082 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -325.310606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.310606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.310606 (E_RNA) where: Base-Base interactions energy: -217.720 where: short stacking energy: -96.876 Base-Backbone interact. energy: -0.155 local terms energy: -107.435536 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -20.036 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: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -318.295754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.295754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.295754 (E_RNA) where: Base-Base interactions energy: -208.545 where: short stacking energy: -89.898 Base-Backbone interact. energy: -0.482 local terms energy: -109.269483 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -297.360199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.360199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.360199 (E_RNA) where: Base-Base interactions energy: -198.080 where: short stacking energy: -93.184 Base-Backbone interact. energy: -0.260 local terms energy: -99.020242 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -23.036 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -259.006271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.006271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.006271 (E_RNA) where: Base-Base interactions energy: -157.986 where: short stacking energy: -67.985 Base-Backbone interact. energy: -1.063 local terms energy: -99.957373 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -20.351 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -123.571833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.571833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.571833 (E_RNA) where: Base-Base interactions energy: -53.753 where: short stacking energy: -53.753 Base-Backbone interact. energy: -0.165 local terms energy: -69.654186 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -115.740154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.740154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.740154 (E_RNA) where: Base-Base interactions energy: -33.412 where: short stacking energy: -32.216 Base-Backbone interact. energy: -0.274 local terms energy: -82.054949 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -360.853982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.853982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.853982 (E_RNA) where: Base-Base interactions energy: -232.258 where: short stacking energy: -110.109 Base-Backbone interact. energy: -0.052 local terms energy: -128.544327 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -364.854889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.854889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.854889 (E_RNA) where: Base-Base interactions energy: -252.148 where: short stacking energy: -93.247 Base-Backbone interact. energy: -1.608 local terms energy: -111.099629 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -353.794849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.794849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.794849 (E_RNA) where: Base-Base interactions energy: -248.860 where: short stacking energy: -93.917 Base-Backbone interact. energy: -0.335 local terms energy: -104.599820 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -353.048253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.048253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.048253 (E_RNA) where: Base-Base interactions energy: -244.942 where: short stacking energy: -104.906 Base-Backbone interact. energy: -0.221 local terms energy: -107.885177 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -28.993 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: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -305.693427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.693427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.693427 (E_RNA) where: Base-Base interactions energy: -210.878 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.292 local terms energy: -94.523664 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -303.804432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.804432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.804432 (E_RNA) where: Base-Base interactions energy: -208.330 where: short stacking energy: -85.097 Base-Backbone interact. energy: -1.528 local terms energy: -93.946394 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -298.797620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.797620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.797620 (E_RNA) where: Base-Base interactions energy: -204.886 where: short stacking energy: -78.599 Base-Backbone interact. energy: -0.391 local terms energy: -93.520833 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -217.379141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.379141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.379141 (E_RNA) where: Base-Base interactions energy: -131.799 where: short stacking energy: -67.311 Base-Backbone interact. energy: 0.460 local terms energy: -86.040080 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -112.331791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.331791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.331791 (E_RNA) where: Base-Base interactions energy: -41.339 where: short stacking energy: -36.002 Base-Backbone interact. energy: 0.030 local terms energy: -71.022355 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -10.435 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -119.706162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.706162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.706162 (E_RNA) where: Base-Base interactions energy: -41.656 where: short stacking energy: -33.905 Base-Backbone interact. energy: 0.984 local terms energy: -79.034360 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -376.186247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.186247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.186247 (E_RNA) where: Base-Base interactions energy: -250.921 where: short stacking energy: -101.346 Base-Backbone interact. energy: -2.062 local terms energy: -123.203563 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -17.468 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -359.334412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.334412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.334412 (E_RNA) where: Base-Base interactions energy: -237.407 where: short stacking energy: -111.672 Base-Backbone interact. energy: 0.546 local terms energy: -122.473732 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -32.543 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: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -370.309798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.309798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.309798 (E_RNA) where: Base-Base interactions energy: -259.796 where: short stacking energy: -108.884 Base-Backbone interact. energy: -0.378 local terms energy: -110.135525 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -352.114632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.114632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.114632 (E_RNA) where: Base-Base interactions energy: -243.940 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.906 local terms energy: -107.268493 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -336.855896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.855896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.855896 (E_RNA) where: Base-Base interactions energy: -234.148 where: short stacking energy: -98.450 Base-Backbone interact. energy: -0.348 local terms energy: -102.359500 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -22.741 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: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -312.630673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.630673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.630673 (E_RNA) where: Base-Base interactions energy: -213.149 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.444 local terms energy: -99.038511 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -305.857448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.857448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.857448 (E_RNA) where: Base-Base interactions energy: -205.541 where: short stacking energy: -85.854 Base-Backbone interact. energy: -0.071 local terms energy: -100.245595 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -177.592278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.592278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.592278 (E_RNA) where: Base-Base interactions energy: -103.745 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.309 local terms energy: -73.538151 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -153.255226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.255226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.255226 (E_RNA) where: Base-Base interactions energy: -85.365 where: short stacking energy: -49.883 Base-Backbone interact. energy: -0.468 local terms energy: -67.422224 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -107.879231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.879231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.879231 (E_RNA) where: Base-Base interactions energy: -52.566 where: short stacking energy: -33.952 Base-Backbone interact. energy: -0.459 local terms energy: -54.854198 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -357.530904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.530904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.530904 (E_RNA) where: Base-Base interactions energy: -252.550 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.499 local terms energy: -104.481564 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -358.720337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.720337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.720337 (E_RNA) where: Base-Base interactions energy: -242.274 where: short stacking energy: -110.941 Base-Backbone interact. energy: -2.079 local terms energy: -114.367628 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -353.286716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.286716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.286716 (E_RNA) where: Base-Base interactions energy: -246.772 where: short stacking energy: -91.220 Base-Backbone interact. energy: -0.369 local terms energy: -106.145852 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -342.753942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.753942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.753942 (E_RNA) where: Base-Base interactions energy: -239.060 where: short stacking energy: -90.684 Base-Backbone interact. energy: -1.303 local terms energy: -102.391213 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -337.849264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.849264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.849264 (E_RNA) where: Base-Base interactions energy: -235.713 where: short stacking energy: -92.221 Base-Backbone interact. energy: -1.104 local terms energy: -101.032114 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -313.177035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.177035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.177035 (E_RNA) where: Base-Base interactions energy: -211.167 where: short stacking energy: -92.706 Base-Backbone interact. energy: -0.261 local terms energy: -101.749298 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -317.478919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.478919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.478919 (E_RNA) where: Base-Base interactions energy: -220.107 where: short stacking energy: -97.058 Base-Backbone interact. energy: 0.958 local terms energy: -98.329662 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -177.559657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.559657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.559657 (E_RNA) where: Base-Base interactions energy: -98.968 where: short stacking energy: -49.846 Base-Backbone interact. energy: -0.336 local terms energy: -78.255598 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -181.627861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.627861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.627861 (E_RNA) where: Base-Base interactions energy: -98.730 where: short stacking energy: -49.929 Base-Backbone interact. energy: -0.271 local terms energy: -82.626631 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -117.476028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.476028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.476028 (E_RNA) where: Base-Base interactions energy: -44.868 where: short stacking energy: -44.868 Base-Backbone interact. energy: -0.448 local terms energy: -72.159998 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -9.320 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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -354.834391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.834391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.834391 (E_RNA) where: Base-Base interactions energy: -242.567 where: short stacking energy: -110.092 Base-Backbone interact. energy: -0.175 local terms energy: -112.092619 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.342 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: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -361.988609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.988609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.988609 (E_RNA) where: Base-Base interactions energy: -246.209 where: short stacking energy: -103.958 Base-Backbone interact. energy: -1.157 local terms energy: -114.622607 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -353.135048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.135048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.135048 (E_RNA) where: Base-Base interactions energy: -235.153 where: short stacking energy: -92.746 Base-Backbone interact. energy: -0.962 local terms energy: -117.019500 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -352.086305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.086305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.086305 (E_RNA) where: Base-Base interactions energy: -243.892 where: short stacking energy: -98.293 Base-Backbone interact. energy: -0.316 local terms energy: -107.877564 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -336.087989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.087989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.087989 (E_RNA) where: Base-Base interactions energy: -237.656 where: short stacking energy: -88.454 Base-Backbone interact. energy: -0.108 local terms energy: -98.324126 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -21.084 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: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -321.632767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.632767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.632767 (E_RNA) where: Base-Base interactions energy: -229.652 where: short stacking energy: -107.527 Base-Backbone interact. energy: -0.045 local terms energy: -91.935746 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -23.767 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: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -306.464663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.464663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.464663 (E_RNA) where: Base-Base interactions energy: -219.729 where: short stacking energy: -94.444 Base-Backbone interact. energy: -0.915 local terms energy: -85.821024 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -186.036063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.036063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.036063 (E_RNA) where: Base-Base interactions energy: -103.235 where: short stacking energy: -63.024 Base-Backbone interact. energy: -0.100 local terms energy: -82.700817 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -14.420 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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -157.265376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.265376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.265376 (E_RNA) where: Base-Base interactions energy: -74.478 where: short stacking energy: -50.634 Base-Backbone interact. energy: -0.332 local terms energy: -82.455214 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -122.585328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.585328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.585328 (E_RNA) where: Base-Base interactions energy: -35.570 where: short stacking energy: -38.070 Base-Backbone interact. energy: 0.927 local terms energy: -87.941900 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -353.766996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.766996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.766996 (E_RNA) where: Base-Base interactions energy: -238.432 where: short stacking energy: -101.569 Base-Backbone interact. energy: -0.167 local terms energy: -115.167721 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -350.752177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.752177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.752177 (E_RNA) where: Base-Base interactions energy: -245.238 where: short stacking energy: -94.831 Base-Backbone interact. energy: -0.128 local terms energy: -105.386140 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -352.109544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.109544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.109544 (E_RNA) where: Base-Base interactions energy: -247.772 where: short stacking energy: -101.343 Base-Backbone interact. energy: -0.962 local terms energy: -103.375033 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -17.435 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -345.046458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.046458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.046458 (E_RNA) where: Base-Base interactions energy: -243.310 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.611 local terms energy: -101.126196 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -22.291 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -346.874345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.874345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.874345 (E_RNA) where: Base-Base interactions energy: -233.678 where: short stacking energy: -90.776 Base-Backbone interact. energy: -0.596 local terms energy: -112.600018 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -24.719 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: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -306.739553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.739553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.739553 (E_RNA) where: Base-Base interactions energy: -207.107 where: short stacking energy: -74.557 Base-Backbone interact. energy: 0.254 local terms energy: -99.885983 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -17.504 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -313.970475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.970475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.970475 (E_RNA) where: Base-Base interactions energy: -220.091 where: short stacking energy: -96.839 Base-Backbone interact. energy: -0.322 local terms energy: -93.557112 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -184.073890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.073890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.073890 (E_RNA) where: Base-Base interactions energy: -88.241 where: short stacking energy: -56.350 Base-Backbone interact. energy: -0.232 local terms energy: -95.601218 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -14.510 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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -113.831356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.831356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.831356 (E_RNA) where: Base-Base interactions energy: -38.407 where: short stacking energy: -33.420 Base-Backbone interact. energy: -0.566 local terms energy: -74.857713 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -115.352741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.352741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.352741 (E_RNA) where: Base-Base interactions energy: -46.542 where: short stacking energy: -46.542 Base-Backbone interact. energy: -0.463 local terms energy: -68.347447 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -374.712888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.712888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.712888 (E_RNA) where: Base-Base interactions energy: -259.113 where: short stacking energy: -102.155 Base-Backbone interact. energy: -0.708 local terms energy: -114.891605 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -20.597 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: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -339.915557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.915557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.915557 (E_RNA) where: Base-Base interactions energy: -234.280 where: short stacking energy: -104.608 Base-Backbone interact. energy: -0.206 local terms energy: -105.429586 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -349.315222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.315222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.315222 (E_RNA) where: Base-Base interactions energy: -243.720 where: short stacking energy: -94.037 Base-Backbone interact. energy: 1.859 local terms energy: -107.454327 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -21.736 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -343.657926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.657926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.657926 (E_RNA) where: Base-Base interactions energy: -232.097 where: short stacking energy: -90.255 Base-Backbone interact. energy: -0.674 local terms energy: -110.887085 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -344.182038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.182038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.182038 (E_RNA) where: Base-Base interactions energy: -241.693 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.251 local terms energy: -102.238420 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -22.894 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: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -308.831138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.831138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.831138 (E_RNA) where: Base-Base interactions energy: -216.968 where: short stacking energy: -83.087 Base-Backbone interact. energy: -0.248 local terms energy: -91.614894 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -319.187654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.187654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.187654 (E_RNA) where: Base-Base interactions energy: -212.987 where: short stacking energy: -96.089 Base-Backbone interact. energy: 0.194 local terms energy: -106.394310 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -178.154763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.154763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.154763 (E_RNA) where: Base-Base interactions energy: -103.757 where: short stacking energy: -63.080 Base-Backbone interact. energy: -1.455 local terms energy: -72.942654 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -121.454129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.454129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.454129 (E_RNA) where: Base-Base interactions energy: -43.510 where: short stacking energy: -43.510 Base-Backbone interact. energy: -0.104 local terms energy: -77.840317 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -116.907633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.907633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.907633 (E_RNA) where: Base-Base interactions energy: -40.663 where: short stacking energy: -26.884 Base-Backbone interact. energy: -0.052 local terms energy: -76.192636 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -367.924455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.924455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.924455 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -102.476 Base-Backbone interact. energy: -0.097 local terms energy: -115.148953 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -344.059759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.059759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.059759 (E_RNA) where: Base-Base interactions energy: -228.687 where: short stacking energy: -96.360 Base-Backbone interact. energy: -0.072 local terms energy: -115.300358 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -23.896 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: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -345.739490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.739490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.739490 (E_RNA) where: Base-Base interactions energy: -241.649 where: short stacking energy: -100.956 Base-Backbone interact. energy: 0.222 local terms energy: -104.312466 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -26.386 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -339.118058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.118058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.118058 (E_RNA) where: Base-Base interactions energy: -236.574 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.091 local terms energy: -102.452938 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -338.365055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.365055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.365055 (E_RNA) where: Base-Base interactions energy: -234.061 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.628 local terms energy: -103.676382 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -327.556511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.556511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.556511 (E_RNA) where: Base-Base interactions energy: -218.544 where: short stacking energy: -102.983 Base-Backbone interact. energy: -0.052 local terms energy: -108.960944 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -25.055 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -289.432586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.432586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.432586 (E_RNA) where: Base-Base interactions energy: -200.600 where: short stacking energy: -78.857 Base-Backbone interact. energy: -0.217 local terms energy: -88.615307 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -15.116 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -193.139300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.139300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.139300 (E_RNA) where: Base-Base interactions energy: -107.403 where: short stacking energy: -63.381 Base-Backbone interact. energy: -0.093 local terms energy: -85.643423 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -122.074802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.074802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.074802 (E_RNA) where: Base-Base interactions energy: -40.021 where: short stacking energy: -31.792 Base-Backbone interact. energy: -0.295 local terms energy: -81.758308 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -119.567497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.567497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.567497 (E_RNA) where: Base-Base interactions energy: -49.719 where: short stacking energy: -47.203 Base-Backbone interact. energy: -0.308 local terms energy: -69.539728 where: bonds (distance) C4'-P energy: -10.354 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -361.444302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.444302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.444302 (E_RNA) where: Base-Base interactions energy: -246.415 where: short stacking energy: -98.544 Base-Backbone interact. energy: -0.049 local terms energy: -114.979907 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -358.942042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.942042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.942042 (E_RNA) where: Base-Base interactions energy: -254.909 where: short stacking energy: -105.953 Base-Backbone interact. energy: -0.401 local terms energy: -103.631693 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -29.641 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -352.762335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.762335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.762335 (E_RNA) where: Base-Base interactions energy: -245.519 where: short stacking energy: -95.278 Base-Backbone interact. energy: -0.183 local terms energy: -107.060257 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -340.399820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.399820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.399820 (E_RNA) where: Base-Base interactions energy: -228.255 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.548 local terms energy: -111.597572 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -328.596978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.596978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.596978 (E_RNA) where: Base-Base interactions energy: -225.142 where: short stacking energy: -96.053 Base-Backbone interact. energy: -0.132 local terms energy: -103.323212 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -26.909 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: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -337.281692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.281692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.281692 (E_RNA) where: Base-Base interactions energy: -240.955 where: short stacking energy: -90.591 Base-Backbone interact. energy: -1.379 local terms energy: -94.947490 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -292.613737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.613737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.613737 (E_RNA) where: Base-Base interactions energy: -187.175 where: short stacking energy: -85.235 Base-Backbone interact. energy: -0.244 local terms energy: -105.195071 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -189.720296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.720296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.720296 (E_RNA) where: Base-Base interactions energy: -96.957 where: short stacking energy: -58.766 Base-Backbone interact. energy: -0.294 local terms energy: -92.468901 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -19.280 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: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -118.413823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.413823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.413823 (E_RNA) where: Base-Base interactions energy: -43.362 where: short stacking energy: -39.025 Base-Backbone interact. energy: -0.088 local terms energy: -74.963332 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -122.287078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.287078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.287078 (E_RNA) where: Base-Base interactions energy: -50.595 where: short stacking energy: -49.898 Base-Backbone interact. energy: -0.347 local terms energy: -71.345122 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -13.073 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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -364.152089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.152089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.152089 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -100.744 Base-Backbone interact. energy: -0.122 local terms energy: -109.409952 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -354.926738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.926738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.926738 (E_RNA) where: Base-Base interactions energy: -247.542 where: short stacking energy: -99.747 Base-Backbone interact. energy: -0.729 local terms energy: -106.656196 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -336.866741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.866741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.866741 (E_RNA) where: Base-Base interactions energy: -235.033 where: short stacking energy: -88.533 Base-Backbone interact. energy: -0.167 local terms energy: -101.666898 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -20.074 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -331.712834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.712834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.712834 (E_RNA) where: Base-Base interactions energy: -220.505 where: short stacking energy: -102.981 Base-Backbone interact. energy: -0.012 local terms energy: -111.195879 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -32.999 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -330.427126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.427126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.427126 (E_RNA) where: Base-Base interactions energy: -224.836 where: short stacking energy: -92.374 Base-Backbone interact. energy: -0.585 local terms energy: -105.006327 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -25.508 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -333.304203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.304203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.304203 (E_RNA) where: Base-Base interactions energy: -233.790 where: short stacking energy: -94.038 Base-Backbone interact. energy: -0.949 local terms energy: -98.565433 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -273.713613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.713613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.713613 (E_RNA) where: Base-Base interactions energy: -190.302 where: short stacking energy: -75.662 Base-Backbone interact. energy: -0.431 local terms energy: -82.980888 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -10.399 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -184.411367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.411367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.411367 (E_RNA) where: Base-Base interactions energy: -100.387 where: short stacking energy: -57.777 Base-Backbone interact. energy: 2.056 local terms energy: -86.080315 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -117.318296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.318296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.318296 (E_RNA) where: Base-Base interactions energy: -43.171 where: short stacking energy: -31.984 Base-Backbone interact. energy: -0.245 local terms energy: -73.901617 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -113.420517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.420517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.420517 (E_RNA) where: Base-Base interactions energy: -48.766 where: short stacking energy: -38.738 Base-Backbone interact. energy: -0.140 local terms energy: -64.515006 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -374.514707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.514707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.514707 (E_RNA) where: Base-Base interactions energy: -257.093 where: short stacking energy: -102.646 Base-Backbone interact. energy: 1.562 local terms energy: -118.983637 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -348.519361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.519361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.519361 (E_RNA) where: Base-Base interactions energy: -238.739 where: short stacking energy: -98.512 Base-Backbone interact. energy: 0.627 local terms energy: -110.407298 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -329.346633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.346633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.346633 (E_RNA) where: Base-Base interactions energy: -213.695 where: short stacking energy: -92.640 Base-Backbone interact. energy: -0.400 local terms energy: -115.251637 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -339.763755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.763755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.763755 (E_RNA) where: Base-Base interactions energy: -231.539 where: short stacking energy: -89.446 Base-Backbone interact. energy: -0.548 local terms energy: -107.676501 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -23.197 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: 268 Temperature: 1.100000 Total energy: -323.690503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.690503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.690503 (E_RNA) where: Base-Base interactions energy: -221.467 where: short stacking energy: -95.559 Base-Backbone interact. energy: -0.262 local terms energy: -101.961659 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -333.710171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.710171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.710171 (E_RNA) where: Base-Base interactions energy: -230.141 where: short stacking energy: -92.839 Base-Backbone interact. energy: -1.155 local terms energy: -102.414727 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -263.536824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.536824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.536824 (E_RNA) where: Base-Base interactions energy: -181.685 where: short stacking energy: -78.780 Base-Backbone interact. energy: -1.171 local terms energy: -80.680813 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -11.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -175.796530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.796530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.796530 (E_RNA) where: Base-Base interactions energy: -105.575 where: short stacking energy: -54.863 Base-Backbone interact. energy: 1.546 local terms energy: -71.767257 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -122.556246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.556246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.556246 (E_RNA) where: Base-Base interactions energy: -56.031 where: short stacking energy: -34.885 Base-Backbone interact. energy: -1.568 local terms energy: -64.957506 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -116.403289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.403289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.403289 (E_RNA) where: Base-Base interactions energy: -35.939 where: short stacking energy: -24.795 Base-Backbone interact. energy: -0.029 local terms energy: -80.435272 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -370.978140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.978140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.978140 (E_RNA) where: Base-Base interactions energy: -255.901 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.162 local terms energy: -114.914220 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -25.780 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: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -348.297917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.297917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.297917 (E_RNA) where: Base-Base interactions energy: -234.426 where: short stacking energy: -100.780 Base-Backbone interact. energy: -0.005 local terms energy: -113.866795 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -340.695980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.695980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.695980 (E_RNA) where: Base-Base interactions energy: -236.794 where: short stacking energy: -94.571 Base-Backbone interact. energy: -0.219 local terms energy: -103.683816 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -355.356745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.356745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.356745 (E_RNA) where: Base-Base interactions energy: -241.436 where: short stacking energy: -89.661 Base-Backbone interact. energy: -0.238 local terms energy: -113.682692 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -320.063255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.063255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.063255 (E_RNA) where: Base-Base interactions energy: -209.355 where: short stacking energy: -86.353 Base-Backbone interact. energy: -0.112 local terms energy: -110.595862 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -293.167412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.167412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.167412 (E_RNA) where: Base-Base interactions energy: -184.365 where: short stacking energy: -85.305 Base-Backbone interact. energy: -0.663 local terms energy: -108.139103 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -329.483444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.483444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.483444 (E_RNA) where: Base-Base interactions energy: -224.403 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.255 local terms energy: -104.825702 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -160.772848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.772848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.772848 (E_RNA) where: Base-Base interactions energy: -77.730 where: short stacking energy: -46.809 Base-Backbone interact. energy: -0.221 local terms energy: -82.822697 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -181.230956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.230956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.230956 (E_RNA) where: Base-Base interactions energy: -102.871 where: short stacking energy: -64.428 Base-Backbone interact. energy: -0.146 local terms energy: -78.213705 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -129.406726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.406726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.406726 (E_RNA) where: Base-Base interactions energy: -53.178 where: short stacking energy: -53.178 Base-Backbone interact. energy: -0.116 local terms energy: -76.112874 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -3.362 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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -372.345366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.345366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345366 (E_RNA) where: Base-Base interactions energy: -269.712 where: short stacking energy: -106.888 Base-Backbone interact. energy: -0.204 local terms energy: -102.429709 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -357.087258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.087258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.087258 (E_RNA) where: Base-Base interactions energy: -238.636 where: short stacking energy: -112.884 Base-Backbone interact. energy: -0.007 local terms energy: -118.443642 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -345.940088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.940088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.940088 (E_RNA) where: Base-Base interactions energy: -234.695 where: short stacking energy: -89.745 Base-Backbone interact. energy: -1.196 local terms energy: -110.049286 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -352.287637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.287637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.287637 (E_RNA) where: Base-Base interactions energy: -243.527 where: short stacking energy: -101.254 Base-Backbone interact. energy: 0.090 local terms energy: -108.850788 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -311.517342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.517342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.517342 (E_RNA) where: Base-Base interactions energy: -207.764 where: short stacking energy: -85.609 Base-Backbone interact. energy: -0.151 local terms energy: -103.602129 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -314.311021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.311021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.311021 (E_RNA) where: Base-Base interactions energy: -211.971 where: short stacking energy: -93.502 Base-Backbone interact. energy: -0.895 local terms energy: -101.445522 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -24.487 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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -301.651547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.651547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.651547 (E_RNA) where: Base-Base interactions energy: -226.010 where: short stacking energy: -83.180 Base-Backbone interact. energy: -0.791 local terms energy: -74.850333 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -152.983527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.983527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.983527 (E_RNA) where: Base-Base interactions energy: -75.550 where: short stacking energy: -46.209 Base-Backbone interact. energy: -0.844 local terms energy: -76.589562 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -8.041 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: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -139.599059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.599059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.599059 (E_RNA) where: Base-Base interactions energy: -72.394 where: short stacking energy: -57.838 Base-Backbone interact. energy: -0.561 local terms energy: -66.643844 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -101.010614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.010614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.010614 (E_RNA) where: Base-Base interactions energy: -40.173 where: short stacking energy: -31.742 Base-Backbone interact. energy: 2.515 local terms energy: -63.352578 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: 7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -369.676929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.676929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.676929 (E_RNA) where: Base-Base interactions energy: -254.530 where: short stacking energy: -108.393 Base-Backbone interact. energy: 0.039 local terms energy: -115.185924 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -348.697747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.697747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.697747 (E_RNA) where: Base-Base interactions energy: -229.982 where: short stacking energy: -105.132 Base-Backbone interact. energy: -0.013 local terms energy: -118.703181 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -349.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.841694 (E_RNA) where: Base-Base interactions energy: -242.358 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.370 local terms energy: -107.113891 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -338.897867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.897867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.897867 (E_RNA) where: Base-Base interactions energy: -239.872 where: short stacking energy: -96.148 Base-Backbone interact. energy: -0.585 local terms energy: -98.441003 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -305.154099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.154099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.154099 (E_RNA) where: Base-Base interactions energy: -206.235 where: short stacking energy: -83.211 Base-Backbone interact. energy: -0.348 local terms energy: -98.570593 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -14.452 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: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -307.665128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.665128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.665128 (E_RNA) where: Base-Base interactions energy: -218.916 where: short stacking energy: -72.138 Base-Backbone interact. energy: -0.985 local terms energy: -87.764169 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -9.694 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: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -315.821864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.821864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.821864 (E_RNA) where: Base-Base interactions energy: -218.125 where: short stacking energy: -98.250 Base-Backbone interact. energy: -0.422 local terms energy: -97.274802 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -136.079956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.079956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.079956 (E_RNA) where: Base-Base interactions energy: -55.240 where: short stacking energy: -52.397 Base-Backbone interact. energy: 0.896 local terms energy: -81.736813 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -135.783066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.783066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.783066 (E_RNA) where: Base-Base interactions energy: -46.019 where: short stacking energy: -41.968 Base-Backbone interact. energy: 0.186 local terms energy: -89.950528 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -16.293 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -118.562541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.562541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.562541 (E_RNA) where: Base-Base interactions energy: -41.771 where: short stacking energy: -36.364 Base-Backbone interact. energy: 0.068 local terms energy: -76.859647 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -370.494698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.494698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.494698 (E_RNA) where: Base-Base interactions energy: -255.241 where: short stacking energy: -94.920 Base-Backbone interact. energy: -0.538 local terms energy: -114.715132 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -23.137 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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -341.251084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.251084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.251084 (E_RNA) where: Base-Base interactions energy: -233.851 where: short stacking energy: -100.896 Base-Backbone interact. energy: -0.401 local terms energy: -106.998539 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -350.981768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.981768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.981768 (E_RNA) where: Base-Base interactions energy: -245.076 where: short stacking energy: -96.143 Base-Backbone interact. energy: -0.785 local terms energy: -105.120429 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -345.686904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.686904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.686904 (E_RNA) where: Base-Base interactions energy: -240.103 where: short stacking energy: -100.271 Base-Backbone interact. energy: -0.618 local terms energy: -104.965715 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -333.917019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.917019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.917019 (E_RNA) where: Base-Base interactions energy: -238.724 where: short stacking energy: -95.247 Base-Backbone interact. energy: -0.032 local terms energy: -95.161229 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -20.604 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -306.776287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.776287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.776287 (E_RNA) where: Base-Base interactions energy: -207.574 where: short stacking energy: -87.082 Base-Backbone interact. energy: 0.043 local terms energy: -99.245501 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -314.511286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.511286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.511286 (E_RNA) where: Base-Base interactions energy: -216.970 where: short stacking energy: -95.303 Base-Backbone interact. energy: 0.474 local terms energy: -98.015052 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -137.311785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.311785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.311785 (E_RNA) where: Base-Base interactions energy: -57.575 where: short stacking energy: -39.777 Base-Backbone interact. energy: -0.948 local terms energy: -78.789184 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -136.337753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.337753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.337753 (E_RNA) where: Base-Base interactions energy: -45.920 where: short stacking energy: -45.920 Base-Backbone interact. energy: 0.048 local terms energy: -90.466494 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -11.027 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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -119.412417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.412417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.412417 (E_RNA) where: Base-Base interactions energy: -40.997 where: short stacking energy: -37.987 Base-Backbone interact. energy: -0.267 local terms energy: -78.149208 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -4.709 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: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -371.613355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.613355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.613355 (E_RNA) where: Base-Base interactions energy: -254.647 where: short stacking energy: -102.585 Base-Backbone interact. energy: -0.522 local terms energy: -116.444651 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -357.101239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.101239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.101239 (E_RNA) where: Base-Base interactions energy: -250.266 where: short stacking energy: -100.600 Base-Backbone interact. energy: -0.134 local terms energy: -106.701042 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -333.502366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.502366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.502366 (E_RNA) where: Base-Base interactions energy: -223.137 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.080 local terms energy: -110.285601 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -348.230559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.230559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.230559 (E_RNA) where: Base-Base interactions energy: -237.365 where: short stacking energy: -86.952 Base-Backbone interact. energy: 0.635 local terms energy: -111.501166 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -19.264 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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -333.302278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.302278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.302278 (E_RNA) where: Base-Base interactions energy: -228.607 where: short stacking energy: -79.909 Base-Backbone interact. energy: -0.310 local terms energy: -104.386067 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -323.250197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.250197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.250197 (E_RNA) where: Base-Base interactions energy: -228.325 where: short stacking energy: -85.853 Base-Backbone interact. energy: 1.315 local terms energy: -96.240412 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -297.804088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.804088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.804088 (E_RNA) where: Base-Base interactions energy: -203.417 where: short stacking energy: -94.081 Base-Backbone interact. energy: -0.805 local terms energy: -93.581912 where: bonds (distance) C4'-P energy: -6.643 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -17.578 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: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -125.103585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.103585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.103585 (E_RNA) where: Base-Base interactions energy: -59.574 where: short stacking energy: -46.592 Base-Backbone interact. energy: -0.163 local terms energy: -65.366601 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -112.270233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.270233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.270233 (E_RNA) where: Base-Base interactions energy: -46.132 where: short stacking energy: -40.961 Base-Backbone interact. energy: -0.284 local terms energy: -65.853940 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -109.072823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.072823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.072823 (E_RNA) where: Base-Base interactions energy: -45.810 where: short stacking energy: -38.456 Base-Backbone interact. energy: -0.151 local terms energy: -63.111851 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -361.630231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.630231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.630231 (E_RNA) where: Base-Base interactions energy: -251.549 where: short stacking energy: -99.151 Base-Backbone interact. energy: 0.506 local terms energy: -110.587366 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -362.253942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.253942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.253942 (E_RNA) where: Base-Base interactions energy: -248.404 where: short stacking energy: -103.657 Base-Backbone interact. energy: -0.193 local terms energy: -113.656862 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -28.609 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -354.616065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.616065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.616065 (E_RNA) where: Base-Base interactions energy: -239.324 where: short stacking energy: -94.216 Base-Backbone interact. energy: -0.752 local terms energy: -114.539447 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -23.663 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -328.166226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.166226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.166226 (E_RNA) where: Base-Base interactions energy: -226.225 where: short stacking energy: -99.454 Base-Backbone interact. energy: -0.518 local terms energy: -101.422684 where: bonds (distance) C4'-P energy: -9.744 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -26.962 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -334.283146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.283146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.283146 (E_RNA) where: Base-Base interactions energy: -223.266 where: short stacking energy: -90.356 Base-Backbone interact. energy: -0.148 local terms energy: -110.869108 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -313.437380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.437380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.437380 (E_RNA) where: Base-Base interactions energy: -214.359 where: short stacking energy: -83.807 Base-Backbone interact. energy: -1.694 local terms energy: -97.385015 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -302.661772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.661772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.661772 (E_RNA) where: Base-Base interactions energy: -199.972 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.753 local terms energy: -101.936610 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -128.390496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.390496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.390496 (E_RNA) where: Base-Base interactions energy: -62.928 where: short stacking energy: -40.966 Base-Backbone interact. energy: -0.226 local terms energy: -65.237344 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -153.438508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.438508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.438508 (E_RNA) where: Base-Base interactions energy: -70.331 where: short stacking energy: -51.807 Base-Backbone interact. energy: -0.426 local terms energy: -82.681256 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -116.190214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.190214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.190214 (E_RNA) where: Base-Base interactions energy: -48.277 where: short stacking energy: -41.985 Base-Backbone interact. energy: -0.028 local terms energy: -67.885128 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -364.771260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.771260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.771260 (E_RNA) where: Base-Base interactions energy: -253.882 where: short stacking energy: -98.243 Base-Backbone interact. energy: 0.558 local terms energy: -111.447635 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -361.912699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.912699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.912699 (E_RNA) where: Base-Base interactions energy: -252.866 where: short stacking energy: -99.204 Base-Backbone interact. energy: -0.541 local terms energy: -108.505766 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -28.024 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: 275 Temperature: 1.000000 Total energy: -364.026874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.026874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.026874 (E_RNA) where: Base-Base interactions energy: -253.709 where: short stacking energy: -100.569 Base-Backbone interact. energy: -0.830 local terms energy: -109.487884 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -339.958932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.958932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.958932 (E_RNA) where: Base-Base interactions energy: -242.633 where: short stacking energy: -98.503 Base-Backbone interact. energy: 2.600 local terms energy: -99.925792 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -28.553 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: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -324.414266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.414266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.414266 (E_RNA) where: Base-Base interactions energy: -222.292 where: short stacking energy: -96.263 Base-Backbone interact. energy: -0.067 local terms energy: -102.056035 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -25.421 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: 275 Temperature: 1.150000 Total energy: -310.683079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.683079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.683079 (E_RNA) where: Base-Base interactions energy: -225.211 where: short stacking energy: -89.340 Base-Backbone interact. energy: 0.120 local terms energy: -85.592296 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -303.435089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.435089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.435089 (E_RNA) where: Base-Base interactions energy: -209.919 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.464 local terms energy: -93.052053 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -121.059894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.059894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.059894 (E_RNA) where: Base-Base interactions energy: -55.676 where: short stacking energy: -38.279 Base-Backbone interact. energy: 1.024 local terms energy: -66.407529 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: 5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -119.412386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.412386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.412386 (E_RNA) where: Base-Base interactions energy: -54.890 where: short stacking energy: -49.559 Base-Backbone interact. energy: -0.119 local terms energy: -64.403652 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -111.218537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.218537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.218537 (E_RNA) where: Base-Base interactions energy: -43.887 where: short stacking energy: -30.008 Base-Backbone interact. energy: -1.008 local terms energy: -66.322843 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -366.725487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.725487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.725487 (E_RNA) where: Base-Base interactions energy: -243.668 where: short stacking energy: -94.401 Base-Backbone interact. energy: -0.251 local terms energy: -122.806494 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -361.135837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.135837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.135837 (E_RNA) where: Base-Base interactions energy: -251.362 where: short stacking energy: -104.380 Base-Backbone interact. energy: -0.183 local terms energy: -109.591400 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -358.000729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.000729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.000729 (E_RNA) where: Base-Base interactions energy: -243.375 where: short stacking energy: -93.646 Base-Backbone interact. energy: -0.767 local terms energy: -113.858950 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -356.159772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.159772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.159772 (E_RNA) where: Base-Base interactions energy: -249.527 where: short stacking energy: -94.628 Base-Backbone interact. energy: 0.107 local terms energy: -106.739131 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -326.733933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.733933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.733933 (E_RNA) where: Base-Base interactions energy: -226.709 where: short stacking energy: -101.319 Base-Backbone interact. energy: -0.177 local terms energy: -99.847769 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -329.911023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.911023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.911023 (E_RNA) where: Base-Base interactions energy: -227.291 where: short stacking energy: -102.596 Base-Backbone interact. energy: -0.033 local terms energy: -102.586256 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -30.587 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: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -294.674500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.674500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.674500 (E_RNA) where: Base-Base interactions energy: -205.633 where: short stacking energy: -84.612 Base-Backbone interact. energy: -0.318 local terms energy: -88.723846 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -17.205 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -145.880472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.880472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.880472 (E_RNA) where: Base-Base interactions energy: -67.630 where: short stacking energy: -44.746 Base-Backbone interact. energy: -0.682 local terms energy: -77.568904 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -7.775 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: 276 Temperature: 1.300000 Total energy: -149.234088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.234088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.234088 (E_RNA) where: Base-Base interactions energy: -74.300 where: short stacking energy: -45.405 Base-Backbone interact. energy: -0.022 local terms energy: -74.911948 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -130.320621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.320621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.320621 (E_RNA) where: Base-Base interactions energy: -53.410 where: short stacking energy: -53.410 Base-Backbone interact. energy: -0.224 local terms energy: -76.686688 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: 0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -362.113751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.113751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.113751 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -99.177 Base-Backbone interact. energy: -0.081 local terms energy: -111.311235 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -363.163690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.163690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.163690 (E_RNA) where: Base-Base interactions energy: -255.892 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.857 local terms energy: -106.415055 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -347.770574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.770574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.770574 (E_RNA) where: Base-Base interactions energy: -233.368 where: short stacking energy: -83.574 Base-Backbone interact. energy: -0.272 local terms energy: -114.130980 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -20.452 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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -320.179750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.179750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.179750 (E_RNA) where: Base-Base interactions energy: -219.139 where: short stacking energy: -90.147 Base-Backbone interact. energy: -0.211 local terms energy: -100.829597 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -24.250 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -340.528291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.528291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.528291 (E_RNA) where: Base-Base interactions energy: -247.641 where: short stacking energy: -96.142 Base-Backbone interact. energy: -0.284 local terms energy: -92.602615 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -315.287147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.287147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.287147 (E_RNA) where: Base-Base interactions energy: -212.889 where: short stacking energy: -82.226 Base-Backbone interact. energy: -0.100 local terms energy: -102.298260 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -24.353 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: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -311.617920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.617920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.617920 (E_RNA) where: Base-Base interactions energy: -214.376 where: short stacking energy: -85.507 Base-Backbone interact. energy: -0.500 local terms energy: -96.741985 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -13.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -152.588522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.588522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.588522 (E_RNA) where: Base-Base interactions energy: -79.331 where: short stacking energy: -59.190 Base-Backbone interact. energy: -0.213 local terms energy: -73.044641 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -118.572355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.572355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.572355 (E_RNA) where: Base-Base interactions energy: -49.983 where: short stacking energy: -45.999 Base-Backbone interact. energy: 1.344 local terms energy: -69.932799 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -107.693776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.693776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.693776 (E_RNA) where: Base-Base interactions energy: -33.143 where: short stacking energy: -30.640 Base-Backbone interact. energy: -0.414 local terms energy: -74.136670 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -368.934932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.934932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.934932 (E_RNA) where: Base-Base interactions energy: -252.742 where: short stacking energy: -94.665 Base-Backbone interact. energy: -1.299 local terms energy: -114.894748 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -368.811038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.811038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.811038 (E_RNA) where: Base-Base interactions energy: -262.348 where: short stacking energy: -96.778 Base-Backbone interact. energy: -0.639 local terms energy: -105.823919 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -340.090599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.090599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.090599 (E_RNA) where: Base-Base interactions energy: -237.257 where: short stacking energy: -95.092 Base-Backbone interact. energy: -1.055 local terms energy: -101.779297 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -24.998 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -346.841139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.841139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.841139 (E_RNA) where: Base-Base interactions energy: -242.129 where: short stacking energy: -94.155 Base-Backbone interact. energy: -0.274 local terms energy: -104.438496 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -337.182239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.182239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.182239 (E_RNA) where: Base-Base interactions energy: -232.770 where: short stacking energy: -84.119 Base-Backbone interact. energy: -0.210 local terms energy: -104.202522 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -317.702933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.702933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.702933 (E_RNA) where: Base-Base interactions energy: -212.837 where: short stacking energy: -85.406 Base-Backbone interact. energy: -0.019 local terms energy: -104.846853 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -314.416097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.416097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.416097 (E_RNA) where: Base-Base interactions energy: -223.472 where: short stacking energy: -92.278 Base-Backbone interact. energy: -0.081 local terms energy: -90.862894 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -22.237 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: 278 Temperature: 1.250000 Total energy: -137.980709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.980709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.980709 (E_RNA) where: Base-Base interactions energy: -64.460 where: short stacking energy: -56.186 Base-Backbone interact. energy: -0.353 local terms energy: -73.168120 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -115.033774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.033774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.033774 (E_RNA) where: Base-Base interactions energy: -38.957 where: short stacking energy: -39.057 Base-Backbone interact. energy: -0.298 local terms energy: -75.779641 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -114.561863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.561863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.561863 (E_RNA) where: Base-Base interactions energy: -45.305 where: short stacking energy: -38.988 Base-Backbone interact. energy: -0.577 local terms energy: -68.680536 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -5.496 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: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -368.622370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.622370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.622370 (E_RNA) where: Base-Base interactions energy: -252.237 where: short stacking energy: -97.469 Base-Backbone interact. energy: -0.632 local terms energy: -115.753460 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -349.453226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.453226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.453226 (E_RNA) where: Base-Base interactions energy: -239.991 where: short stacking energy: -95.291 Base-Backbone interact. energy: -0.318 local terms energy: -109.144758 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -363.793685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.793685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.793685 (E_RNA) where: Base-Base interactions energy: -254.717 where: short stacking energy: -97.573 Base-Backbone interact. energy: -1.050 local terms energy: -108.026453 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -31.242 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: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -353.188993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.188993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.188993 (E_RNA) where: Base-Base interactions energy: -239.237 where: short stacking energy: -92.405 Base-Backbone interact. energy: -0.552 local terms energy: -113.399263 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -26.100 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -336.408079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.408079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.408079 (E_RNA) where: Base-Base interactions energy: -236.654 where: short stacking energy: -90.982 Base-Backbone interact. energy: -0.387 local terms energy: -99.367867 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -25.828 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: 279 Temperature: 1.150000 Total energy: -312.869823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.869823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.869823 (E_RNA) where: Base-Base interactions energy: -213.554 where: short stacking energy: -97.924 Base-Backbone interact. energy: -0.697 local terms energy: -98.618471 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -301.580370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.580370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.580370 (E_RNA) where: Base-Base interactions energy: -199.014 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.419 local terms energy: -102.147612 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -22.207 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -171.966938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.966938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.966938 (E_RNA) where: Base-Base interactions energy: -92.151 where: short stacking energy: -45.854 Base-Backbone interact. energy: -0.179 local terms energy: -79.636494 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -117.068221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.068221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.068221 (E_RNA) where: Base-Base interactions energy: -51.085 where: short stacking energy: -38.724 Base-Backbone interact. energy: -0.107 local terms energy: -65.876115 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -10.024 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -107.045909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.045909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.045909 (E_RNA) where: Base-Base interactions energy: -30.751 where: short stacking energy: -29.943 Base-Backbone interact. energy: -1.762 local terms energy: -74.533668 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -14.656 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: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -368.561039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.561039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.561039 (E_RNA) where: Base-Base interactions energy: -255.146 where: short stacking energy: -103.153 Base-Backbone interact. energy: 0.284 local terms energy: -113.699146 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -25.613 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: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -348.177985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.177985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.177985 (E_RNA) where: Base-Base interactions energy: -246.127 where: short stacking energy: -108.578 Base-Backbone interact. energy: -0.099 local terms energy: -101.952018 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -349.678866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.678866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.678866 (E_RNA) where: Base-Base interactions energy: -236.415 where: short stacking energy: -89.787 Base-Backbone interact. energy: -1.590 local terms energy: -111.673783 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -361.494780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.494780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.494780 (E_RNA) where: Base-Base interactions energy: -252.864 where: short stacking energy: -103.306 Base-Backbone interact. energy: -0.155 local terms energy: -108.475951 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.250 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -339.600949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.600949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.600949 (E_RNA) where: Base-Base interactions energy: -232.136 where: short stacking energy: -92.799 Base-Backbone interact. energy: -0.237 local terms energy: -107.228345 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -26.170 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: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -321.795878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.795878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.795878 (E_RNA) where: Base-Base interactions energy: -211.809 where: short stacking energy: -95.611 Base-Backbone interact. energy: -0.417 local terms energy: -109.569051 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -303.464672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.464672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.464672 (E_RNA) where: Base-Base interactions energy: -197.026 where: short stacking energy: -80.715 Base-Backbone interact. energy: -0.618 local terms energy: -105.820684 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -20.150 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -158.078302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.078302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.078302 (E_RNA) where: Base-Base interactions energy: -83.459 where: short stacking energy: -42.768 Base-Backbone interact. energy: -0.571 local terms energy: -74.048408 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -123.149882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.149882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.149882 (E_RNA) where: Base-Base interactions energy: -46.379 where: short stacking energy: -38.552 Base-Backbone interact. energy: 2.179 local terms energy: -78.949637 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -114.887058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.887058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.887058 (E_RNA) where: Base-Base interactions energy: -50.312 where: short stacking energy: -50.312 Base-Backbone interact. energy: -0.254 local terms energy: -64.321174 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -367.027402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.027402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.027402 (E_RNA) where: Base-Base interactions energy: -257.480 where: short stacking energy: -100.420 Base-Backbone interact. energy: -1.027 local terms energy: -108.520335 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -13.438 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: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -339.216329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.216329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.216329 (E_RNA) where: Base-Base interactions energy: -230.405 where: short stacking energy: -90.734 Base-Backbone interact. energy: -0.380 local terms energy: -108.431721 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -341.383376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.383376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.383376 (E_RNA) where: Base-Base interactions energy: -237.513 where: short stacking energy: -96.582 Base-Backbone interact. energy: 0.439 local terms energy: -104.309907 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -338.177464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.177464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.177464 (E_RNA) where: Base-Base interactions energy: -240.674 where: short stacking energy: -95.332 Base-Backbone interact. energy: -0.229 local terms energy: -97.274983 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -10.672 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -342.576253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.576253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.576253 (E_RNA) where: Base-Base interactions energy: -230.468 where: short stacking energy: -93.665 Base-Backbone interact. energy: -0.494 local terms energy: -111.614032 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -300.980038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.980038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.980038 (E_RNA) where: Base-Base interactions energy: -215.715 where: short stacking energy: -93.995 Base-Backbone interact. energy: -0.129 local terms energy: -85.136006 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -307.414313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.414313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.414313 (E_RNA) where: Base-Base interactions energy: -211.395 where: short stacking energy: -94.317 Base-Backbone interact. energy: 0.073 local terms energy: -96.092225 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -167.396159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.396159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.396159 (E_RNA) where: Base-Base interactions energy: -98.285 where: short stacking energy: -57.576 Base-Backbone interact. energy: -0.231 local terms energy: -68.879764 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -8.813 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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -192.606401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.606401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.606401 (E_RNA) where: Base-Base interactions energy: -118.564 where: short stacking energy: -60.876 Base-Backbone interact. energy: -0.167 local terms energy: -73.875138 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -112.973707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.973707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.973707 (E_RNA) where: Base-Base interactions energy: -34.884 where: short stacking energy: -34.884 Base-Backbone interact. energy: -0.269 local terms energy: -77.820726 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -342.786757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.786757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.786757 (E_RNA) where: Base-Base interactions energy: -230.109 where: short stacking energy: -95.473 Base-Backbone interact. energy: -0.096 local terms energy: -112.581722 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -25.347 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: 282 Temperature: 0.950000 Total energy: -366.295520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.295520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.295520 (E_RNA) where: Base-Base interactions energy: -256.238 where: short stacking energy: -98.879 Base-Backbone interact. energy: -0.244 local terms energy: -109.813727 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -22.955 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -355.400869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.400869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.400869 (E_RNA) where: Base-Base interactions energy: -249.029 where: short stacking energy: -91.370 Base-Backbone interact. energy: -0.130 local terms energy: -106.241179 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -349.284164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.284164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.284164 (E_RNA) where: Base-Base interactions energy: -248.715 where: short stacking energy: -92.950 Base-Backbone interact. energy: -0.714 local terms energy: -99.854995 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -19.914 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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -321.171119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.171119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.171119 (E_RNA) where: Base-Base interactions energy: -225.918 where: short stacking energy: -97.702 Base-Backbone interact. energy: -0.397 local terms energy: -94.856309 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -335.042636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.042636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.042636 (E_RNA) where: Base-Base interactions energy: -225.574 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.340 local terms energy: -109.129049 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -17.702 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: 282 Temperature: 1.200000 Total energy: -322.136113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.136113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.136113 (E_RNA) where: Base-Base interactions energy: -214.961 where: short stacking energy: -92.147 Base-Backbone interact. energy: -0.086 local terms energy: -107.089655 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -174.094818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.094818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.094818 (E_RNA) where: Base-Base interactions energy: -89.881 where: short stacking energy: -48.351 Base-Backbone interact. energy: -1.104 local terms energy: -83.109465 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -193.461791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.461791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.461791 (E_RNA) where: Base-Base interactions energy: -110.257 where: short stacking energy: -67.606 Base-Backbone interact. energy: 0.619 local terms energy: -83.824581 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -164.783183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.783183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.783183 (E_RNA) where: Base-Base interactions energy: -86.599 where: short stacking energy: -53.152 Base-Backbone interact. energy: 0.417 local terms energy: -78.601589 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -350.439076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.439076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.439076 (E_RNA) where: Base-Base interactions energy: -241.932 where: short stacking energy: -98.408 Base-Backbone interact. energy: -0.374 local terms energy: -108.132412 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -362.346215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.346215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.346215 (E_RNA) where: Base-Base interactions energy: -245.877 where: short stacking energy: -97.362 Base-Backbone interact. energy: -0.167 local terms energy: -116.302507 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -353.536239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.536239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.536239 (E_RNA) where: Base-Base interactions energy: -244.105 where: short stacking energy: -94.264 Base-Backbone interact. energy: -0.448 local terms energy: -108.982646 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -20.992 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: 283 Temperature: 1.050000 Total energy: -358.220464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.220464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.220464 (E_RNA) where: Base-Base interactions energy: -246.828 where: short stacking energy: -95.010 Base-Backbone interact. energy: -0.780 local terms energy: -110.612365 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -23.407 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: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -322.672311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.672311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.672311 (E_RNA) where: Base-Base interactions energy: -223.778 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.409 local terms energy: -98.484819 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -319.977706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.977706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.977706 (E_RNA) where: Base-Base interactions energy: -211.289 where: short stacking energy: -94.619 Base-Backbone interact. energy: 0.823 local terms energy: -109.511640 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -311.209828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.209828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.209828 (E_RNA) where: Base-Base interactions energy: -216.283 where: short stacking energy: -90.803 Base-Backbone interact. energy: -0.573 local terms energy: -94.353426 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -22.675 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: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -191.221820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.221820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.221820 (E_RNA) where: Base-Base interactions energy: -106.648 where: short stacking energy: -57.379 Base-Backbone interact. energy: -0.377 local terms energy: -84.196741 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -10.009 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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -150.347449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.347449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.347449 (E_RNA) where: Base-Base interactions energy: -77.959 where: short stacking energy: -44.837 Base-Backbone interact. energy: -0.283 local terms energy: -72.105600 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -141.073620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.073620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.073620 (E_RNA) where: Base-Base interactions energy: -79.449 where: short stacking energy: -49.075 Base-Backbone interact. energy: -0.768 local terms energy: -60.856673 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -372.037009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.037009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.037009 (E_RNA) where: Base-Base interactions energy: -255.756 where: short stacking energy: -97.592 Base-Backbone interact. energy: -0.230 local terms energy: -116.051119 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -347.084894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.084894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.084894 (E_RNA) where: Base-Base interactions energy: -236.323 where: short stacking energy: -90.246 Base-Backbone interact. energy: -1.140 local terms energy: -109.621761 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -345.213735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.213735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.213735 (E_RNA) where: Base-Base interactions energy: -238.514 where: short stacking energy: -98.078 Base-Backbone interact. energy: -0.193 local terms energy: -106.507361 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -347.547096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.547096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.547096 (E_RNA) where: Base-Base interactions energy: -240.079 where: short stacking energy: -102.668 Base-Backbone interact. energy: -0.166 local terms energy: -107.302245 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -324.442390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.442390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.442390 (E_RNA) where: Base-Base interactions energy: -218.333 where: short stacking energy: -88.543 Base-Backbone interact. energy: -0.082 local terms energy: -106.027775 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -312.966835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.966835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.966835 (E_RNA) where: Base-Base interactions energy: -215.685 where: short stacking energy: -103.010 Base-Backbone interact. energy: -0.390 local terms energy: -96.892177 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -328.795354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.795354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.795354 (E_RNA) where: Base-Base interactions energy: -233.914 where: short stacking energy: -90.302 Base-Backbone interact. energy: -0.428 local terms energy: -94.453338 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -18.880 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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -211.495452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.495452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.495452 (E_RNA) where: Base-Base interactions energy: -119.457 where: short stacking energy: -63.083 Base-Backbone interact. energy: -0.938 local terms energy: -91.100533 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -122.180521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.180521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.180521 (E_RNA) where: Base-Base interactions energy: -54.985 where: short stacking energy: -32.995 Base-Backbone interact. energy: -0.341 local terms energy: -66.855255 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -3.584 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: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -121.073519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.073519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.073519 (E_RNA) where: Base-Base interactions energy: -52.056 where: short stacking energy: -32.862 Base-Backbone interact. energy: 2.054 local terms energy: -71.071848 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -2.314 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: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -360.874804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.874804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.874804 (E_RNA) where: Base-Base interactions energy: -243.663 where: short stacking energy: -92.598 Base-Backbone interact. energy: -0.233 local terms energy: -116.978930 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -27.602 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: 285 Temperature: 0.950000 Total energy: -352.331526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.331526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.331526 (E_RNA) where: Base-Base interactions energy: -242.217 where: short stacking energy: -94.699 Base-Backbone interact. energy: -0.100 local terms energy: -110.014706 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -24.220 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -335.788056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.788056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.788056 (E_RNA) where: Base-Base interactions energy: -241.001 where: short stacking energy: -93.202 Base-Backbone interact. energy: -0.574 local terms energy: -94.213468 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -342.733856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.733856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.733856 (E_RNA) where: Base-Base interactions energy: -241.998 where: short stacking energy: -90.018 Base-Backbone interact. energy: 1.121 local terms energy: -101.857077 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -327.179019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.179019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.179019 (E_RNA) where: Base-Base interactions energy: -218.697 where: short stacking energy: -93.930 Base-Backbone interact. energy: 1.639 local terms energy: -110.121693 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -25.686 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: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -333.938252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.938252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.938252 (E_RNA) where: Base-Base interactions energy: -229.271 where: short stacking energy: -97.865 Base-Backbone interact. energy: 0.258 local terms energy: -104.924569 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -297.522707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.522707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.522707 (E_RNA) where: Base-Base interactions energy: -201.345 where: short stacking energy: -78.305 Base-Backbone interact. energy: -0.087 local terms energy: -96.090786 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -217.498640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.498640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.498640 (E_RNA) where: Base-Base interactions energy: -134.974 where: short stacking energy: -81.010 Base-Backbone interact. energy: -0.034 local terms energy: -82.490788 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -188.398294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.398294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.398294 (E_RNA) where: Base-Base interactions energy: -114.045 where: short stacking energy: -58.152 Base-Backbone interact. energy: -0.761 local terms energy: -73.591545 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -113.089784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.089784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.089784 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -38.227 Base-Backbone interact. energy: -0.223 local terms energy: -69.005696 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -2.577 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: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -366.212208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.212208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.212208 (E_RNA) where: Base-Base interactions energy: -251.903 where: short stacking energy: -104.855 Base-Backbone interact. energy: -1.363 local terms energy: -112.946322 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -29.137 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: 286 Temperature: 0.950000 Total energy: -365.586453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.586453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.586453 (E_RNA) where: Base-Base interactions energy: -248.781 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.099 local terms energy: -116.707122 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -361.062702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.062702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.062702 (E_RNA) where: Base-Base interactions energy: -249.398 where: short stacking energy: -101.777 Base-Backbone interact. energy: -2.133 local terms energy: -109.531572 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -26.534 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: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -339.202443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.202443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.202443 (E_RNA) where: Base-Base interactions energy: -240.307 where: short stacking energy: -92.650 Base-Backbone interact. energy: -0.334 local terms energy: -98.561008 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -24.410 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -333.276411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.276411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.276411 (E_RNA) where: Base-Base interactions energy: -233.961 where: short stacking energy: -83.405 Base-Backbone interact. energy: -0.760 local terms energy: -98.555394 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -18.802 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: 286 Temperature: 1.150000 Total energy: -324.073320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.073320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.073320 (E_RNA) where: Base-Base interactions energy: -225.224 where: short stacking energy: -102.361 Base-Backbone interact. energy: -0.063 local terms energy: -98.785789 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -307.007161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.007161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.007161 (E_RNA) where: Base-Base interactions energy: -209.577 where: short stacking energy: -83.826 Base-Backbone interact. energy: -0.898 local terms energy: -96.532014 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -15.442 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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -206.269618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.269618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.269618 (E_RNA) where: Base-Base interactions energy: -121.173 where: short stacking energy: -56.430 Base-Backbone interact. energy: -1.019 local terms energy: -84.077897 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -190.895383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.895383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.895383 (E_RNA) where: Base-Base interactions energy: -107.719 where: short stacking energy: -52.679 Base-Backbone interact. energy: -0.154 local terms energy: -83.022995 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -10.875 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -113.361625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.361625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.361625 (E_RNA) where: Base-Base interactions energy: -47.405 where: short stacking energy: -43.567 Base-Backbone interact. energy: 2.471 local terms energy: -68.427799 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -368.405533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.405533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.405533 (E_RNA) where: Base-Base interactions energy: -251.636 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.141 local terms energy: -116.627873 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -367.482585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.482585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.482585 (E_RNA) where: Base-Base interactions energy: -247.045 where: short stacking energy: -106.646 Base-Backbone interact. energy: -0.128 local terms energy: -120.309756 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -349.725470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.725470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.725470 (E_RNA) where: Base-Base interactions energy: -243.487 where: short stacking energy: -93.999 Base-Backbone interact. energy: -0.142 local terms energy: -106.097156 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -358.434873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.434873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.434873 (E_RNA) where: Base-Base interactions energy: -256.335 where: short stacking energy: -98.790 Base-Backbone interact. energy: -0.446 local terms energy: -101.653379 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -26.487 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -329.210810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.210810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.210810 (E_RNA) where: Base-Base interactions energy: -225.176 where: short stacking energy: -87.252 Base-Backbone interact. energy: -0.475 local terms energy: -103.560042 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -323.546633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.546633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.546633 (E_RNA) where: Base-Base interactions energy: -222.862 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.141 local terms energy: -100.543625 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -305.227652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.227652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.227652 (E_RNA) where: Base-Base interactions energy: -214.801 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.139 local terms energy: -90.287130 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -206.408549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.408549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.408549 (E_RNA) where: Base-Base interactions energy: -126.986 where: short stacking energy: -54.420 Base-Backbone interact. energy: 0.903 local terms energy: -80.325509 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -191.564688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.564688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.564688 (E_RNA) where: Base-Base interactions energy: -105.768 where: short stacking energy: -61.594 Base-Backbone interact. energy: 1.533 local terms energy: -87.329845 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -111.451467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.451467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.451467 (E_RNA) where: Base-Base interactions energy: -50.421 where: short stacking energy: -49.161 Base-Backbone interact. energy: -0.366 local terms energy: -60.664314 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -363.365785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.365785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.365785 (E_RNA) where: Base-Base interactions energy: -248.844 where: short stacking energy: -100.438 Base-Backbone interact. energy: 0.130 local terms energy: -114.651705 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -363.669782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.669782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.669782 (E_RNA) where: Base-Base interactions energy: -248.800 where: short stacking energy: -98.134 Base-Backbone interact. energy: -1.070 local terms energy: -113.800267 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -28.716 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -360.963529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.963529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.963529 (E_RNA) where: Base-Base interactions energy: -242.072 where: short stacking energy: -93.408 Base-Backbone interact. energy: -0.560 local terms energy: -118.331612 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -338.601716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.601716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.601716 (E_RNA) where: Base-Base interactions energy: -234.383 where: short stacking energy: -87.474 Base-Backbone interact. energy: -0.345 local terms energy: -103.873444 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -346.284704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.284704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.284704 (E_RNA) where: Base-Base interactions energy: -229.101 where: short stacking energy: -95.543 Base-Backbone interact. energy: -0.284 local terms energy: -116.900153 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -335.207087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.207087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.207087 (E_RNA) where: Base-Base interactions energy: -233.814 where: short stacking energy: -111.265 Base-Backbone interact. energy: -0.222 local terms energy: -101.171111 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -32.107 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: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -172.918920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.918920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.918920 (E_RNA) where: Base-Base interactions energy: -92.087 where: short stacking energy: -65.823 Base-Backbone interact. energy: 0.411 local terms energy: -81.242840 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -303.436273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.436273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.436273 (E_RNA) where: Base-Base interactions energy: -216.469 where: short stacking energy: -98.886 Base-Backbone interact. energy: -0.038 local terms energy: -86.929252 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -22.374 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: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -123.594748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.594748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.594748 (E_RNA) where: Base-Base interactions energy: -63.871 where: short stacking energy: -39.627 Base-Backbone interact. energy: -1.110 local terms energy: -58.614330 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -157.975812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.975812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.975812 (E_RNA) where: Base-Base interactions energy: -87.702 where: short stacking energy: -44.913 Base-Backbone interact. energy: -0.177 local terms energy: -70.096612 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -373.179250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.179250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.179250 (E_RNA) where: Base-Base interactions energy: -258.803 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.144 local terms energy: -114.232457 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -368.440128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.440128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.440128 (E_RNA) where: Base-Base interactions energy: -254.888 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.944 local terms energy: -112.607724 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -357.222941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.222941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.222941 (E_RNA) where: Base-Base interactions energy: -240.104 where: short stacking energy: -100.035 Base-Backbone interact. energy: -0.089 local terms energy: -117.029695 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -353.474240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.474240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.474240 (E_RNA) where: Base-Base interactions energy: -252.512 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.094 local terms energy: -100.868452 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -25.292 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -342.821429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.821429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.821429 (E_RNA) where: Base-Base interactions energy: -246.295 where: short stacking energy: -91.910 Base-Backbone interact. energy: 0.071 local terms energy: -96.598016 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -330.657079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.657079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.657079 (E_RNA) where: Base-Base interactions energy: -217.023 where: short stacking energy: -97.811 Base-Backbone interact. energy: -0.203 local terms energy: -113.430795 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -211.896940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.896940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.896940 (E_RNA) where: Base-Base interactions energy: -127.544 where: short stacking energy: -61.353 Base-Backbone interact. energy: 0.181 local terms energy: -84.534262 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -310.337855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.337855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.337855 (E_RNA) where: Base-Base interactions energy: -203.043 where: short stacking energy: -92.023 Base-Backbone interact. energy: -0.072 local terms energy: -107.222761 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -151.684927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.684927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.684927 (E_RNA) where: Base-Base interactions energy: -88.104 where: short stacking energy: -52.101 Base-Backbone interact. energy: -0.486 local terms energy: -63.094480 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -113.152079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.152079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.152079 (E_RNA) where: Base-Base interactions energy: -54.850 where: short stacking energy: -34.313 Base-Backbone interact. energy: 1.707 local terms energy: -60.009638 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -6.895 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: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -375.582157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.582157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.582157 (E_RNA) where: Base-Base interactions energy: -253.258 where: short stacking energy: -103.414 Base-Backbone interact. energy: -0.744 local terms energy: -121.580414 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -363.113107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.113107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.113107 (E_RNA) where: Base-Base interactions energy: -249.136 where: short stacking energy: -102.355 Base-Backbone interact. energy: -0.096 local terms energy: -113.880806 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -28.144 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -354.263027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.263027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.263027 (E_RNA) where: Base-Base interactions energy: -245.260 where: short stacking energy: -96.137 Base-Backbone interact. energy: -0.201 local terms energy: -108.802072 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -28.750 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: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -347.230152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.230152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.230152 (E_RNA) where: Base-Base interactions energy: -238.937 where: short stacking energy: -98.983 Base-Backbone interact. energy: -0.110 local terms energy: -108.183392 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -349.412147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.412147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.412147 (E_RNA) where: Base-Base interactions energy: -242.209 where: short stacking energy: -91.467 Base-Backbone interact. energy: -1.232 local terms energy: -105.971386 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -320.255972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.255972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.255972 (E_RNA) where: Base-Base interactions energy: -215.254 where: short stacking energy: -94.748 Base-Backbone interact. energy: -0.188 local terms energy: -104.813894 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -320.306981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.306981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.306981 (E_RNA) where: Base-Base interactions energy: -222.043 where: short stacking energy: -96.319 Base-Backbone interact. energy: 0.634 local terms energy: -98.898016 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -194.956467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.956467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.956467 (E_RNA) where: Base-Base interactions energy: -118.578 where: short stacking energy: -47.532 Base-Backbone interact. energy: -1.173 local terms energy: -75.205066 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -131.372218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.372218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.372218 (E_RNA) where: Base-Base interactions energy: -51.623 where: short stacking energy: -50.077 Base-Backbone interact. energy: -0.110 local terms energy: -79.639133 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -8.932 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: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -136.623681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.623681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.623681 (E_RNA) where: Base-Base interactions energy: -74.517 where: short stacking energy: -41.651 Base-Backbone interact. energy: 3.501 local terms energy: -65.607507 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -360.675380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.675380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.675380 (E_RNA) where: Base-Base interactions energy: -249.914 where: short stacking energy: -104.011 Base-Backbone interact. energy: -0.198 local terms energy: -110.563200 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -27.183 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: 291 Temperature: 0.950000 Total energy: -361.905440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.905440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.905440 (E_RNA) where: Base-Base interactions energy: -251.129 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.063 local terms energy: -110.713164 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -359.345156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.345156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.345156 (E_RNA) where: Base-Base interactions energy: -242.314 where: short stacking energy: -93.179 Base-Backbone interact. energy: -0.191 local terms energy: -116.839798 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -23.541 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: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -334.793624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.793624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.793624 (E_RNA) where: Base-Base interactions energy: -223.877 where: short stacking energy: -86.763 Base-Backbone interact. energy: -0.141 local terms energy: -110.774747 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -20.076 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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -345.665096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.665096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.665096 (E_RNA) where: Base-Base interactions energy: -247.878 where: short stacking energy: -91.631 Base-Backbone interact. energy: -0.462 local terms energy: -97.325063 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -324.213810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.213810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.213810 (E_RNA) where: Base-Base interactions energy: -213.762 where: short stacking energy: -97.183 Base-Backbone interact. energy: -0.477 local terms energy: -109.974669 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -318.740735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.740735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.740735 (E_RNA) where: Base-Base interactions energy: -215.089 where: short stacking energy: -91.439 Base-Backbone interact. energy: -0.928 local terms energy: -102.723075 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -22.664 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -194.046147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.046147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.046147 (E_RNA) where: Base-Base interactions energy: -116.347 where: short stacking energy: -65.552 Base-Backbone interact. energy: -1.336 local terms energy: -76.363143 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -12.923 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: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -143.944960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.944960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.944960 (E_RNA) where: Base-Base interactions energy: -65.143 where: short stacking energy: -42.110 Base-Backbone interact. energy: 0.510 local terms energy: -79.312617 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -119.127330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.127330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.127330 (E_RNA) where: Base-Base interactions energy: -48.322 where: short stacking energy: -31.193 Base-Backbone interact. energy: -0.200 local terms energy: -70.605053 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: 2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -362.782950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.782950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.782950 (E_RNA) where: Base-Base interactions energy: -249.507 where: short stacking energy: -102.010 Base-Backbone interact. energy: -0.888 local terms energy: -112.388160 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -363.035392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.035392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.035392 (E_RNA) where: Base-Base interactions energy: -258.165 where: short stacking energy: -100.705 Base-Backbone interact. energy: -0.141 local terms energy: -104.729311 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -347.083509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.083509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.083509 (E_RNA) where: Base-Base interactions energy: -237.632 where: short stacking energy: -94.336 Base-Backbone interact. energy: -0.132 local terms energy: -109.319172 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -27.581 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: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -348.335403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.335403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.335403 (E_RNA) where: Base-Base interactions energy: -242.758 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.095 local terms energy: -105.481920 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -341.603469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.603469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.603469 (E_RNA) where: Base-Base interactions energy: -243.225 where: short stacking energy: -89.281 Base-Backbone interact. energy: -1.163 local terms energy: -97.214873 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -310.657077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.657077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.657077 (E_RNA) where: Base-Base interactions energy: -214.465 where: short stacking energy: -85.527 Base-Backbone interact. energy: -1.353 local terms energy: -94.839511 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -22.495 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: 292 Temperature: 1.200000 Total energy: -325.167484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.167484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.167484 (E_RNA) where: Base-Base interactions energy: -234.859 where: short stacking energy: -88.031 Base-Backbone interact. energy: -0.163 local terms energy: -90.145673 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -21.397 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: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -190.109330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.109330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.109330 (E_RNA) where: Base-Base interactions energy: -100.838 where: short stacking energy: -60.822 Base-Backbone interact. energy: -0.172 local terms energy: -89.099678 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -134.716793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.716793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.716793 (E_RNA) where: Base-Base interactions energy: -61.058 where: short stacking energy: -51.965 Base-Backbone interact. energy: -0.545 local terms energy: -73.113846 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -119.697442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.697442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.697442 (E_RNA) where: Base-Base interactions energy: -49.948 where: short stacking energy: -37.281 Base-Backbone interact. energy: -0.093 local terms energy: -69.656662 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -355.403902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.403902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.403902 (E_RNA) where: Base-Base interactions energy: -239.642 where: short stacking energy: -99.703 Base-Backbone interact. energy: -0.770 local terms energy: -114.991059 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -356.172447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.172447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.172447 (E_RNA) where: Base-Base interactions energy: -248.026 where: short stacking energy: -97.009 Base-Backbone interact. energy: 0.114 local terms energy: -108.260749 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -356.857302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.857302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.857302 (E_RNA) where: Base-Base interactions energy: -253.285 where: short stacking energy: -97.420 Base-Backbone interact. energy: -0.258 local terms energy: -103.314951 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -342.341638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.341638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.341638 (E_RNA) where: Base-Base interactions energy: -242.567 where: short stacking energy: -96.056 Base-Backbone interact. energy: -0.939 local terms energy: -98.835275 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -346.874327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.874327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.874327 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -88.403 Base-Backbone interact. energy: -0.365 local terms energy: -105.352906 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -332.929137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.929137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.929137 (E_RNA) where: Base-Base interactions energy: -223.398 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.110 local terms energy: -109.420976 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -311.061701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.061701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.061701 (E_RNA) where: Base-Base interactions energy: -212.858 where: short stacking energy: -81.522 Base-Backbone interact. energy: -0.280 local terms energy: -97.923871 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -17.939 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -210.913917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.913917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.913917 (E_RNA) where: Base-Base interactions energy: -130.485 where: short stacking energy: -66.355 Base-Backbone interact. energy: 1.808 local terms energy: -82.237658 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -6.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -116.220075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.220075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.220075 (E_RNA) where: Base-Base interactions energy: -58.721 where: short stacking energy: -47.061 Base-Backbone interact. energy: -0.094 local terms energy: -57.404931 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -2.632 tors. eta vs tors. theta energy: -1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -110.718411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.718411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.718411 (E_RNA) where: Base-Base interactions energy: -40.447 where: short stacking energy: -38.048 Base-Backbone interact. energy: -0.333 local terms energy: -69.938611 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -366.362140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.362140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.362140 (E_RNA) where: Base-Base interactions energy: -248.727 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.215 local terms energy: -117.420410 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -357.403660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.403660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.403660 (E_RNA) where: Base-Base interactions energy: -251.528 where: short stacking energy: -105.456 Base-Backbone interact. energy: -0.078 local terms energy: -105.798010 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -354.545267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.545267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.545267 (E_RNA) where: Base-Base interactions energy: -246.815 where: short stacking energy: -103.157 Base-Backbone interact. energy: -0.118 local terms energy: -107.611944 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -352.107761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.107761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.107761 (E_RNA) where: Base-Base interactions energy: -249.240 where: short stacking energy: -94.908 Base-Backbone interact. energy: -0.207 local terms energy: -102.661001 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -25.032 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -347.550828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.550828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.550828 (E_RNA) where: Base-Base interactions energy: -244.925 where: short stacking energy: -97.076 Base-Backbone interact. energy: -0.308 local terms energy: -102.317488 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -316.358745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.358745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.358745 (E_RNA) where: Base-Base interactions energy: -213.386 where: short stacking energy: -91.842 Base-Backbone interact. energy: -0.072 local terms energy: -102.900666 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -23.942 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: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -309.095344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.095344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.095344 (E_RNA) where: Base-Base interactions energy: -213.620 where: short stacking energy: -89.980 Base-Backbone interact. energy: -0.881 local terms energy: -94.594300 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -220.709083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.709083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.709083 (E_RNA) where: Base-Base interactions energy: -132.260 where: short stacking energy: -62.235 Base-Backbone interact. energy: -0.337 local terms energy: -88.112690 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -12.868 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: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -135.272633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.272633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.272633 (E_RNA) where: Base-Base interactions energy: -46.943 where: short stacking energy: -43.421 Base-Backbone interact. energy: -0.277 local terms energy: -88.051958 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -120.524152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.524152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.524152 (E_RNA) where: Base-Base interactions energy: -61.454 where: short stacking energy: -26.247 Base-Backbone interact. energy: -0.604 local terms energy: -58.466314 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -9.798 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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -362.767740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.767740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.767740 (E_RNA) where: Base-Base interactions energy: -241.667 where: short stacking energy: -96.404 Base-Backbone interact. energy: -0.354 local terms energy: -120.746351 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -27.575 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: 295 Temperature: 0.950000 Total energy: -365.702649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.702649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.702649 (E_RNA) where: Base-Base interactions energy: -254.821 where: short stacking energy: -103.957 Base-Backbone interact. energy: -0.155 local terms energy: -110.726199 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -350.562696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.562696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.562696 (E_RNA) where: Base-Base interactions energy: -245.640 where: short stacking energy: -98.077 Base-Backbone interact. energy: -0.573 local terms energy: -104.349820 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -365.823879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.823879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.823879 (E_RNA) where: Base-Base interactions energy: -252.775 where: short stacking energy: -98.215 Base-Backbone interact. energy: -0.610 local terms energy: -112.438389 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -341.437601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.437601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.437601 (E_RNA) where: Base-Base interactions energy: -237.723 where: short stacking energy: -100.154 Base-Backbone interact. energy: 0.056 local terms energy: -103.770388 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -318.742589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.742589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.742589 (E_RNA) where: Base-Base interactions energy: -215.169 where: short stacking energy: -93.400 Base-Backbone interact. energy: -0.774 local terms energy: -102.799581 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -316.690804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.690804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.690804 (E_RNA) where: Base-Base interactions energy: -215.749 where: short stacking energy: -95.855 Base-Backbone interact. energy: -1.191 local terms energy: -99.750415 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -10.715 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: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -220.466954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.466954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.466954 (E_RNA) where: Base-Base interactions energy: -133.389 where: short stacking energy: -58.186 Base-Backbone interact. energy: -1.053 local terms energy: -86.024690 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -108.061832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.061832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.061832 (E_RNA) where: Base-Base interactions energy: -33.497 where: short stacking energy: -31.898 Base-Backbone interact. energy: -0.182 local terms energy: -74.382523 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -125.862058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.862058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.862058 (E_RNA) where: Base-Base interactions energy: -62.007 where: short stacking energy: -41.404 Base-Backbone interact. energy: 0.577 local terms energy: -64.432142 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -370.357544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.357544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.357544 (E_RNA) where: Base-Base interactions energy: -254.063 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.697 local terms energy: -115.597161 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -31.057 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: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -366.830419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.830419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.830419 (E_RNA) where: Base-Base interactions energy: -250.112 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.081 local terms energy: -116.637281 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -371.743709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.743709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.743709 (E_RNA) where: Base-Base interactions energy: -254.821 where: short stacking energy: -93.938 Base-Backbone interact. energy: 0.638 local terms energy: -117.560909 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -27.211 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -349.524941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.524941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.524941 (E_RNA) where: Base-Base interactions energy: -244.550 where: short stacking energy: -94.083 Base-Backbone interact. energy: 0.325 local terms energy: -105.299636 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -340.342092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.342092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.342092 (E_RNA) where: Base-Base interactions energy: -233.245 where: short stacking energy: -87.467 Base-Backbone interact. energy: -0.034 local terms energy: -107.063880 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -331.473726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.473726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.473726 (E_RNA) where: Base-Base interactions energy: -221.081 where: short stacking energy: -107.848 Base-Backbone interact. energy: -0.401 local terms energy: -109.992280 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -318.301896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.301896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.301896 (E_RNA) where: Base-Base interactions energy: -208.696 where: short stacking energy: -87.581 Base-Backbone interact. energy: -0.164 local terms energy: -109.442424 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -205.441500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.441500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.441500 (E_RNA) where: Base-Base interactions energy: -118.527 where: short stacking energy: -55.305 Base-Backbone interact. energy: 0.575 local terms energy: -87.490179 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -6.868 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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -124.404906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.404906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.404906 (E_RNA) where: Base-Base interactions energy: -50.686 where: short stacking energy: -41.765 Base-Backbone interact. energy: -0.251 local terms energy: -73.468116 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -7.227 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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -148.360416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.360416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.360416 (E_RNA) where: Base-Base interactions energy: -81.544 where: short stacking energy: -45.677 Base-Backbone interact. energy: -0.283 local terms energy: -66.533408 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -370.585758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.585758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.585758 (E_RNA) where: Base-Base interactions energy: -255.903 where: short stacking energy: -110.795 Base-Backbone interact. energy: -0.197 local terms energy: -114.486570 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -375.697500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.697500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.697500 (E_RNA) where: Base-Base interactions energy: -265.286 where: short stacking energy: -98.679 Base-Backbone interact. energy: -0.921 local terms energy: -109.490263 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -354.061254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.061254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.061254 (E_RNA) where: Base-Base interactions energy: -240.066 where: short stacking energy: -93.685 Base-Backbone interact. energy: -0.690 local terms energy: -113.305139 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -344.250214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.250214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.250214 (E_RNA) where: Base-Base interactions energy: -234.755 where: short stacking energy: -93.422 Base-Backbone interact. energy: -0.199 local terms energy: -109.296211 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -347.255890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.255890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.255890 (E_RNA) where: Base-Base interactions energy: -249.897 where: short stacking energy: -97.541 Base-Backbone interact. energy: 0.683 local terms energy: -98.041517 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -324.596227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.596227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.596227 (E_RNA) where: Base-Base interactions energy: -232.616 where: short stacking energy: -98.487 Base-Backbone interact. energy: -0.353 local terms energy: -91.626912 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -25.718 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: 297 Temperature: 1.200000 Total energy: -289.068765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.068765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.068765 (E_RNA) where: Base-Base interactions energy: -193.826 where: short stacking energy: -87.064 Base-Backbone interact. energy: 0.762 local terms energy: -96.004965 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -222.063955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.063955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.063955 (E_RNA) where: Base-Base interactions energy: -145.699 where: short stacking energy: -70.608 Base-Backbone interact. energy: -0.021 local terms energy: -76.344209 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -127.018382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.018382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.018382 (E_RNA) where: Base-Base interactions energy: -43.600 where: short stacking energy: -43.600 Base-Backbone interact. energy: -0.057 local terms energy: -83.361819 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -109.313468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.313468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.313468 (E_RNA) where: Base-Base interactions energy: -36.841 where: short stacking energy: -36.841 Base-Backbone interact. energy: -1.637 local terms energy: -70.836293 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -373.538658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.538658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.538658 (E_RNA) where: Base-Base interactions energy: -252.724 where: short stacking energy: -103.279 Base-Backbone interact. energy: -0.578 local terms energy: -120.236318 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -362.664110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.664110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.664110 (E_RNA) where: Base-Base interactions energy: -257.814 where: short stacking energy: -97.005 Base-Backbone interact. energy: -1.075 local terms energy: -103.775501 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -24.358 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -351.579406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.579406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.579406 (E_RNA) where: Base-Base interactions energy: -245.628 where: short stacking energy: -103.447 Base-Backbone interact. energy: -0.002 local terms energy: -105.949003 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -347.732515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.732515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.732515 (E_RNA) where: Base-Base interactions energy: -233.166 where: short stacking energy: -96.289 Base-Backbone interact. energy: -0.300 local terms energy: -114.266591 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -28.884 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: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -333.757637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.757637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.757637 (E_RNA) where: Base-Base interactions energy: -241.087 where: short stacking energy: -83.761 Base-Backbone interact. energy: -0.709 local terms energy: -91.961215 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -315.464895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.464895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.464895 (E_RNA) where: Base-Base interactions energy: -218.376 where: short stacking energy: -88.090 Base-Backbone interact. energy: 0.074 local terms energy: -97.162453 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -20.055 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -294.924438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.924438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.924438 (E_RNA) where: Base-Base interactions energy: -187.848 where: short stacking energy: -93.430 Base-Backbone interact. energy: -0.154 local terms energy: -106.922312 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -218.992817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.992817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.992817 (E_RNA) where: Base-Base interactions energy: -132.500 where: short stacking energy: -61.412 Base-Backbone interact. energy: -0.092 local terms energy: -86.400605 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -11.408 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: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -114.936706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.936706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.936706 (E_RNA) where: Base-Base interactions energy: -37.109 where: short stacking energy: -36.050 Base-Backbone interact. energy: -0.357 local terms energy: -77.470003 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -111.590067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.590067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.590067 (E_RNA) where: Base-Base interactions energy: -46.671 where: short stacking energy: -45.528 Base-Backbone interact. energy: 0.779 local terms energy: -65.698325 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -0.470 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -376.369806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.369806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.369806 (E_RNA) where: Base-Base interactions energy: -262.803 where: short stacking energy: -103.647 Base-Backbone interact. energy: -0.204 local terms energy: -113.362918 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -363.706154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.706154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.706154 (E_RNA) where: Base-Base interactions energy: -254.752 where: short stacking energy: -106.875 Base-Backbone interact. energy: -0.248 local terms energy: -108.705690 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -347.784034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.784034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.784034 (E_RNA) where: Base-Base interactions energy: -245.460 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.056 local terms energy: -102.267230 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -20.541 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -337.342075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.342075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.342075 (E_RNA) where: Base-Base interactions energy: -230.459 where: short stacking energy: -92.079 Base-Backbone interact. energy: 0.410 local terms energy: -107.292618 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -28.699 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -341.882341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.882341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.882341 (E_RNA) where: Base-Base interactions energy: -230.016 where: short stacking energy: -89.119 Base-Backbone interact. energy: -0.117 local terms energy: -111.748753 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -25.914 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -332.316590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.316590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.316590 (E_RNA) where: Base-Base interactions energy: -224.192 where: short stacking energy: -92.612 Base-Backbone interact. energy: -0.277 local terms energy: -107.847466 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -267.699657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.699657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.699657 (E_RNA) where: Base-Base interactions energy: -173.677 where: short stacking energy: -61.396 Base-Backbone interact. energy: -1.098 local terms energy: -92.925252 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -206.634056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.634056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.634056 (E_RNA) where: Base-Base interactions energy: -116.568 where: short stacking energy: -63.804 Base-Backbone interact. energy: -0.865 local terms energy: -89.200403 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -12.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -131.562170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.562170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.562170 (E_RNA) where: Base-Base interactions energy: -53.549 where: short stacking energy: -52.297 Base-Backbone interact. energy: -0.378 local terms energy: -77.634622 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -144.048979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.048979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.048979 (E_RNA) where: Base-Base interactions energy: -79.119 where: short stacking energy: -39.986 Base-Backbone interact. energy: -0.619 local terms energy: -64.311430 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -368.828805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.828805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.828805 (E_RNA) where: Base-Base interactions energy: -260.908 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.323 local terms energy: -107.597839 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -371.280334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.280334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.280334 (E_RNA) where: Base-Base interactions energy: -259.336 where: short stacking energy: -100.898 Base-Backbone interact. energy: -1.007 local terms energy: -110.937110 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -358.762184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.762184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.762184 (E_RNA) where: Base-Base interactions energy: -242.273 where: short stacking energy: -98.264 Base-Backbone interact. energy: -0.094 local terms energy: -116.395158 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -347.956480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.956480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.956480 (E_RNA) where: Base-Base interactions energy: -233.801 where: short stacking energy: -109.989 Base-Backbone interact. energy: 0.020 local terms energy: -114.175068 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -33.913 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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -339.499553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.499553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.499553 (E_RNA) where: Base-Base interactions energy: -244.710 where: short stacking energy: -97.429 Base-Backbone interact. energy: -0.551 local terms energy: -94.238174 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -22.153 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: 300 Temperature: 1.150000 Total energy: -322.344406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.344406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.344406 (E_RNA) where: Base-Base interactions energy: -221.137 where: short stacking energy: -89.714 Base-Backbone interact. energy: -0.599 local terms energy: -100.608399 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -308.305323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.305323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.305323 (E_RNA) where: Base-Base interactions energy: -220.741 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.364 local terms energy: -87.199419 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -211.916416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.916416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.916416 (E_RNA) where: Base-Base interactions energy: -136.611 where: short stacking energy: -70.409 Base-Backbone interact. energy: -0.110 local terms energy: -75.195056 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -10.480 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: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -155.175079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.175079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.175079 (E_RNA) where: Base-Base interactions energy: -86.242 where: short stacking energy: -53.724 Base-Backbone interact. energy: -0.145 local terms energy: -68.788564 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -119.913565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.913565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.913565 (E_RNA) where: Base-Base interactions energy: -41.864 where: short stacking energy: -39.958 Base-Backbone interact. energy: -0.155 local terms energy: -77.894621 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -373.106832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.106832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.106832 (E_RNA) where: Base-Base interactions energy: -256.933 where: short stacking energy: -93.895 Base-Backbone interact. energy: -0.184 local terms energy: -115.989414 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -363.131744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.131744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.131744 (E_RNA) where: Base-Base interactions energy: -244.810 where: short stacking energy: -103.760 Base-Backbone interact. energy: -0.348 local terms energy: -117.973110 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -362.385548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.385548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.385548 (E_RNA) where: Base-Base interactions energy: -254.578 where: short stacking energy: -93.097 Base-Backbone interact. energy: -1.347 local terms energy: -106.460496 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -30.905 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: 301 Temperature: 1.050000 Total energy: -338.196377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.196377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.196377 (E_RNA) where: Base-Base interactions energy: -226.530 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.428 local terms energy: -111.238552 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -22.475 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: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -341.962070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.962070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.962070 (E_RNA) where: Base-Base interactions energy: -239.057 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.780 local terms energy: -102.125029 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -31.457 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -307.740504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.740504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.740504 (E_RNA) where: Base-Base interactions energy: -218.406 where: short stacking energy: -94.913 Base-Backbone interact. energy: 1.017 local terms energy: -90.351736 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -321.443459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.443459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.443459 (E_RNA) where: Base-Base interactions energy: -227.784 where: short stacking energy: -84.682 Base-Backbone interact. energy: -0.334 local terms energy: -93.326074 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -217.604831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.604831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.604831 (E_RNA) where: Base-Base interactions energy: -127.334 where: short stacking energy: -64.047 Base-Backbone interact. energy: -0.277 local terms energy: -89.993530 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -12.178 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: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -172.160633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.160633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.160633 (E_RNA) where: Base-Base interactions energy: -91.018 where: short stacking energy: -51.143 Base-Backbone interact. energy: -0.166 local terms energy: -80.976101 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -109.677886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.677886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.677886 (E_RNA) where: Base-Base interactions energy: -36.484 where: short stacking energy: -31.218 Base-Backbone interact. energy: -0.132 local terms energy: -73.061887 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: 1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -369.129934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.129934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.129934 (E_RNA) where: Base-Base interactions energy: -251.839 where: short stacking energy: -99.275 Base-Backbone interact. energy: -0.223 local terms energy: -117.068260 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -374.204020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.204020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.204020 (E_RNA) where: Base-Base interactions energy: -251.863 where: short stacking energy: -97.143 Base-Backbone interact. energy: -0.180 local terms energy: -122.160871 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -354.261026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.261026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.261026 (E_RNA) where: Base-Base interactions energy: -241.403 where: short stacking energy: -95.402 Base-Backbone interact. energy: -0.158 local terms energy: -112.700255 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -362.746826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.746826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.746826 (E_RNA) where: Base-Base interactions energy: -260.305 where: short stacking energy: -92.497 Base-Backbone interact. energy: -1.549 local terms energy: -100.892639 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -25.530 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -347.161309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.161309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.161309 (E_RNA) where: Base-Base interactions energy: -237.722 where: short stacking energy: -99.169 Base-Backbone interact. energy: -0.143 local terms energy: -109.295621 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -25.430 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: 302 Temperature: 1.150000 Total energy: -321.540328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.540328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.540328 (E_RNA) where: Base-Base interactions energy: -221.806 where: short stacking energy: -103.582 Base-Backbone interact. energy: -1.088 local terms energy: -98.645720 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -320.035694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.035694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.035694 (E_RNA) where: Base-Base interactions energy: -223.359 where: short stacking energy: -95.357 Base-Backbone interact. energy: 0.009 local terms energy: -96.685757 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -25.634 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -194.076277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.076277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.076277 (E_RNA) where: Base-Base interactions energy: -111.120 where: short stacking energy: -55.625 Base-Backbone interact. energy: -0.399 local terms energy: -82.557287 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -141.039114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.039114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.039114 (E_RNA) where: Base-Base interactions energy: -56.337 where: short stacking energy: -35.459 Base-Backbone interact. energy: 1.894 local terms energy: -86.596182 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -166.024390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.024390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.024390 (E_RNA) where: Base-Base interactions energy: -96.583 where: short stacking energy: -51.649 Base-Backbone interact. energy: -0.181 local terms energy: -69.260989 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -3.275 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -370.801574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.801574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.801574 (E_RNA) where: Base-Base interactions energy: -255.032 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.937 local terms energy: -114.833297 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -360.039017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.039017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.039017 (E_RNA) where: Base-Base interactions energy: -247.584 where: short stacking energy: -99.786 Base-Backbone interact. energy: -1.099 local terms energy: -111.356819 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -357.869519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.869519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.869519 (E_RNA) where: Base-Base interactions energy: -248.245 where: short stacking energy: -98.173 Base-Backbone interact. energy: -0.104 local terms energy: -109.520940 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -354.227192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.227192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.227192 (E_RNA) where: Base-Base interactions energy: -238.705 where: short stacking energy: -92.906 Base-Backbone interact. energy: -0.764 local terms energy: -114.758450 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -329.499944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.499944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.499944 (E_RNA) where: Base-Base interactions energy: -221.102 where: short stacking energy: -106.498 Base-Backbone interact. energy: -0.432 local terms energy: -107.965399 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -319.822016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.822016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.822016 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -93.760 Base-Backbone interact. energy: 0.808 local terms energy: -104.903787 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -310.839478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.839478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.839478 (E_RNA) where: Base-Base interactions energy: -225.387 where: short stacking energy: -85.152 Base-Backbone interact. energy: 0.160 local terms energy: -85.612680 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -20.246 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: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -208.879706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.879706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.879706 (E_RNA) where: Base-Base interactions energy: -119.514 where: short stacking energy: -59.131 Base-Backbone interact. energy: 0.572 local terms energy: -89.937138 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -128.977704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.977704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.977704 (E_RNA) where: Base-Base interactions energy: -57.964 where: short stacking energy: -43.414 Base-Backbone interact. energy: -0.385 local terms energy: -70.628892 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -159.597285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.597285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.597285 (E_RNA) where: Base-Base interactions energy: -75.255 where: short stacking energy: -47.722 Base-Backbone interact. energy: -0.425 local terms energy: -83.917065 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -11.054 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: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -366.334769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.334769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.334769 (E_RNA) where: Base-Base interactions energy: -249.205 where: short stacking energy: -105.080 Base-Backbone interact. energy: -0.289 local terms energy: -116.840285 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -359.596783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.596783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.596783 (E_RNA) where: Base-Base interactions energy: -238.578 where: short stacking energy: -98.936 Base-Backbone interact. energy: -0.614 local terms energy: -120.405284 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -29.793 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: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -358.019871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.019871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.019871 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -107.454 Base-Backbone interact. energy: -0.200 local terms energy: -105.623010 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -338.076919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.076919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.076919 (E_RNA) where: Base-Base interactions energy: -239.373 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.415 local terms energy: -98.288320 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -332.697913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.697913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.697913 (E_RNA) where: Base-Base interactions energy: -230.816 where: short stacking energy: -97.942 Base-Backbone interact. energy: -0.184 local terms energy: -101.697904 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -24.868 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: 304 Temperature: 1.150000 Total energy: -305.223735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.223735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.223735 (E_RNA) where: Base-Base interactions energy: -209.028 where: short stacking energy: -88.105 Base-Backbone interact. energy: 0.361 local terms energy: -96.556786 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -16.731 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -317.353235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.353235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.353235 (E_RNA) where: Base-Base interactions energy: -227.850 where: short stacking energy: -87.063 Base-Backbone interact. energy: -1.130 local terms energy: -88.373578 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -215.214728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.214728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.214728 (E_RNA) where: Base-Base interactions energy: -143.957 where: short stacking energy: -57.600 Base-Backbone interact. energy: -0.708 local terms energy: -70.549447 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -129.459844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.459844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.459844 (E_RNA) where: Base-Base interactions energy: -46.473 where: short stacking energy: -46.473 Base-Backbone interact. energy: -0.215 local terms energy: -82.772146 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -129.207334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.207334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.207334 (E_RNA) where: Base-Base interactions energy: -57.728 where: short stacking energy: -48.263 Base-Backbone interact. energy: -0.826 local terms energy: -70.653438 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -367.549906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.549906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.549906 (E_RNA) where: Base-Base interactions energy: -261.395 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.628 local terms energy: -105.527769 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -29.676 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -359.041946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.041946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.041946 (E_RNA) where: Base-Base interactions energy: -245.214 where: short stacking energy: -94.359 Base-Backbone interact. energy: -0.602 local terms energy: -113.226382 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -357.814954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.814954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.814954 (E_RNA) where: Base-Base interactions energy: -251.725 where: short stacking energy: -100.902 Base-Backbone interact. energy: -0.391 local terms energy: -105.699047 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -354.734714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.734714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.734714 (E_RNA) where: Base-Base interactions energy: -243.069 where: short stacking energy: -113.248 Base-Backbone interact. energy: -1.829 local terms energy: -109.837016 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -345.017819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.017819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.017819 (E_RNA) where: Base-Base interactions energy: -242.509 where: short stacking energy: -97.313 Base-Backbone interact. energy: -0.152 local terms energy: -102.356127 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -320.756179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.756179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.756179 (E_RNA) where: Base-Base interactions energy: -212.419 where: short stacking energy: -76.061 Base-Backbone interact. energy: 0.406 local terms energy: -108.743084 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -268.188253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.188253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.188253 (E_RNA) where: Base-Base interactions energy: -176.166 where: short stacking energy: -78.205 Base-Backbone interact. energy: 0.404 local terms energy: -92.425435 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -14.125 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: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -210.508385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.508385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.508385 (E_RNA) where: Base-Base interactions energy: -122.199 where: short stacking energy: -69.949 Base-Backbone interact. energy: -1.302 local terms energy: -87.008296 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -11.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -127.338434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.338434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.338434 (E_RNA) where: Base-Base interactions energy: -51.937 where: short stacking energy: -51.937 Base-Backbone interact. energy: 0.954 local terms energy: -76.355779 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -13.336 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: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -110.997425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.997425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.997425 (E_RNA) where: Base-Base interactions energy: -43.946 where: short stacking energy: -37.923 Base-Backbone interact. energy: -0.521 local terms energy: -66.530042 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -8.077 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -387.060307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.060307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.060307 (E_RNA) where: Base-Base interactions energy: -269.445 where: short stacking energy: -105.132 Base-Backbone interact. energy: -1.079 local terms energy: -116.536415 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -359.365047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.365047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.365047 (E_RNA) where: Base-Base interactions energy: -249.899 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.141 local terms energy: -109.325013 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -24.887 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: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -355.508953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.508953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.508953 (E_RNA) where: Base-Base interactions energy: -240.011 where: short stacking energy: -101.700 Base-Backbone interact. energy: -0.361 local terms energy: -115.136628 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -351.454267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.454267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.454267 (E_RNA) where: Base-Base interactions energy: -236.866 where: short stacking energy: -116.538 Base-Backbone interact. energy: -0.706 local terms energy: -113.882257 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -339.755081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.755081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.755081 (E_RNA) where: Base-Base interactions energy: -237.375 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.338 local terms energy: -102.042440 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -17.782 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -325.617562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.617562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.617562 (E_RNA) where: Base-Base interactions energy: -227.957 where: short stacking energy: -80.929 Base-Backbone interact. energy: -0.810 local terms energy: -96.850764 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -266.949146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.949146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.949146 (E_RNA) where: Base-Base interactions energy: -172.984 where: short stacking energy: -72.692 Base-Backbone interact. energy: -1.375 local terms energy: -92.590157 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -207.505980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.505980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.505980 (E_RNA) where: Base-Base interactions energy: -128.048 where: short stacking energy: -60.775 Base-Backbone interact. energy: -1.708 local terms energy: -77.750041 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -11.612 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: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -134.581433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.581433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.581433 (E_RNA) where: Base-Base interactions energy: -65.918 where: short stacking energy: -37.300 Base-Backbone interact. energy: 1.247 local terms energy: -69.910131 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -123.105588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.105588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.105588 (E_RNA) where: Base-Base interactions energy: -45.750 where: short stacking energy: -45.750 Base-Backbone interact. energy: -1.180 local terms energy: -76.175557 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -378.617370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.617370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.617370 (E_RNA) where: Base-Base interactions energy: -260.725 where: short stacking energy: -103.394 Base-Backbone interact. energy: -0.617 local terms energy: -117.274964 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -363.298328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.298328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.298328 (E_RNA) where: Base-Base interactions energy: -248.140 where: short stacking energy: -102.368 Base-Backbone interact. energy: 0.227 local terms energy: -115.384797 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -26.964 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -359.942693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.942693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.942693 (E_RNA) where: Base-Base interactions energy: -241.136 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.288 local terms energy: -118.518364 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -348.737593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.737593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.737593 (E_RNA) where: Base-Base interactions energy: -233.914 where: short stacking energy: -114.905 Base-Backbone interact. energy: -0.291 local terms energy: -114.532427 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -336.987062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.987062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.987062 (E_RNA) where: Base-Base interactions energy: -236.913 where: short stacking energy: -82.521 Base-Backbone interact. energy: -0.884 local terms energy: -99.190319 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -303.166723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.166723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.166723 (E_RNA) where: Base-Base interactions energy: -209.975 where: short stacking energy: -76.937 Base-Backbone interact. energy: -0.179 local terms energy: -93.012737 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -255.326027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.326027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.326027 (E_RNA) where: Base-Base interactions energy: -172.689 where: short stacking energy: -82.773 Base-Backbone interact. energy: -0.125 local terms energy: -82.512658 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -16.767 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: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -224.347801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.347801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.347801 (E_RNA) where: Base-Base interactions energy: -138.358 where: short stacking energy: -58.021 Base-Backbone interact. energy: -0.309 local terms energy: -85.680975 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -123.877344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.877344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.877344 (E_RNA) where: Base-Base interactions energy: -59.873 where: short stacking energy: -26.239 Base-Backbone interact. energy: -0.631 local terms energy: -63.373455 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: 5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -120.433845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.433845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.433845 (E_RNA) where: Base-Base interactions energy: -49.622 where: short stacking energy: -49.622 Base-Backbone interact. energy: -0.292 local terms energy: -70.519526 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -6.781 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: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -360.271763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.271763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.271763 (E_RNA) where: Base-Base interactions energy: -245.797 where: short stacking energy: -99.885 Base-Backbone interact. energy: -1.251 local terms energy: -113.223337 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -23.247 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -371.305434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.305434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.305434 (E_RNA) where: Base-Base interactions energy: -258.996 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.471 local terms energy: -111.838813 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -356.845738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.845738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.845738 (E_RNA) where: Base-Base interactions energy: -243.175 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.173 local terms energy: -113.497149 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -358.675669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.675669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.675669 (E_RNA) where: Base-Base interactions energy: -251.326 where: short stacking energy: -103.777 Base-Backbone interact. energy: -0.697 local terms energy: -106.653150 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -338.337026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.337026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.337026 (E_RNA) where: Base-Base interactions energy: -240.314 where: short stacking energy: -98.052 Base-Backbone interact. energy: -0.731 local terms energy: -97.291677 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -25.504 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -278.035688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.035688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.035688 (E_RNA) where: Base-Base interactions energy: -184.944 where: short stacking energy: -64.472 Base-Backbone interact. energy: -0.315 local terms energy: -92.777056 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -252.047939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.047939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.047939 (E_RNA) where: Base-Base interactions energy: -168.421 where: short stacking energy: -76.251 Base-Backbone interact. energy: -0.187 local terms energy: -83.439499 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -219.216375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.216375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.216375 (E_RNA) where: Base-Base interactions energy: -139.046 where: short stacking energy: -59.805 Base-Backbone interact. energy: -0.171 local terms energy: -79.999331 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -137.250516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.250516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.250516 (E_RNA) where: Base-Base interactions energy: -75.516 where: short stacking energy: -37.554 Base-Backbone interact. energy: 0.496 local terms energy: -62.230979 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: 0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -116.790379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.790379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.790379 (E_RNA) where: Base-Base interactions energy: -47.641 where: short stacking energy: -41.577 Base-Backbone interact. energy: -1.649 local terms energy: -67.500329 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -11.001 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -369.486838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.486838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.486838 (E_RNA) where: Base-Base interactions energy: -259.543 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.426 local terms energy: -109.518114 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -28.344 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: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -366.037225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.037225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.037225 (E_RNA) where: Base-Base interactions energy: -238.434 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.309 local terms energy: -127.293968 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -35.538 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -354.528093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.528093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.528093 (E_RNA) where: Base-Base interactions energy: -254.322 where: short stacking energy: -94.907 Base-Backbone interact. energy: -0.469 local terms energy: -99.737384 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -19.444 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: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -345.580529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.580529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.580529 (E_RNA) where: Base-Base interactions energy: -241.290 where: short stacking energy: -98.216 Base-Backbone interact. energy: -0.374 local terms energy: -103.916875 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -346.807564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.807564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.807564 (E_RNA) where: Base-Base interactions energy: -237.651 where: short stacking energy: -97.262 Base-Backbone interact. energy: -0.828 local terms energy: -108.328487 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -14.394 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: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -323.559226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.559226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.559226 (E_RNA) where: Base-Base interactions energy: -228.605 where: short stacking energy: -90.490 Base-Backbone interact. energy: -0.137 local terms energy: -94.817044 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -21.228 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: 309 Temperature: 1.200000 Total energy: -272.565552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.565552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.565552 (E_RNA) where: Base-Base interactions energy: -178.476 where: short stacking energy: -83.824 Base-Backbone interact. energy: -0.121 local terms energy: -93.968790 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -227.755999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.755999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.755999 (E_RNA) where: Base-Base interactions energy: -144.760 where: short stacking energy: -77.914 Base-Backbone interact. energy: -1.050 local terms energy: -81.945586 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -114.113693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.113693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.113693 (E_RNA) where: Base-Base interactions energy: -41.040 where: short stacking energy: -25.650 Base-Backbone interact. energy: -0.308 local terms energy: -72.765830 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: 3.149 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -111.278850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.278850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.278850 (E_RNA) where: Base-Base interactions energy: -39.521 where: short stacking energy: -39.521 Base-Backbone interact. energy: -0.274 local terms energy: -71.483516 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -376.143110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.143110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.143110 (E_RNA) where: Base-Base interactions energy: -253.051 where: short stacking energy: -108.082 Base-Backbone interact. energy: -3.082 local terms energy: -120.009883 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -30.434 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -367.156782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.156782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.156782 (E_RNA) where: Base-Base interactions energy: -256.149 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.247 local terms energy: -110.760592 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -345.401363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.401363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.401363 (E_RNA) where: Base-Base interactions energy: -242.556 where: short stacking energy: -91.059 Base-Backbone interact. energy: 0.755 local terms energy: -103.600658 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -22.146 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -347.958986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.958986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.958986 (E_RNA) where: Base-Base interactions energy: -242.192 where: short stacking energy: -93.832 Base-Backbone interact. energy: -0.559 local terms energy: -105.207259 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -331.154001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.154001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.154001 (E_RNA) where: Base-Base interactions energy: -217.786 where: short stacking energy: -93.820 Base-Backbone interact. energy: -0.165 local terms energy: -113.202935 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -337.095097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.095097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.095097 (E_RNA) where: Base-Base interactions energy: -241.085 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.200 local terms energy: -95.809590 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -271.106622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.106622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.106622 (E_RNA) where: Base-Base interactions energy: -169.980 where: short stacking energy: -82.240 Base-Backbone interact. energy: 1.583 local terms energy: -102.708926 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -203.366622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.366622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.366622 (E_RNA) where: Base-Base interactions energy: -117.473 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.745 local terms energy: -85.149091 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -121.332233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.332233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.332233 (E_RNA) where: Base-Base interactions energy: -51.041 where: short stacking energy: -51.041 Base-Backbone interact. energy: 0.269 local terms energy: -70.560156 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -112.860390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.860390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.860390 (E_RNA) where: Base-Base interactions energy: -44.486 where: short stacking energy: -25.412 Base-Backbone interact. energy: -0.291 local terms energy: -68.083657 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: 8.392 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: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -364.329108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.329108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.329108 (E_RNA) where: Base-Base interactions energy: -251.960 where: short stacking energy: -99.805 Base-Backbone interact. energy: 0.470 local terms energy: -112.838531 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -20.098 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: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -360.213280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.213280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.213280 (E_RNA) where: Base-Base interactions energy: -244.725 where: short stacking energy: -106.274 Base-Backbone interact. energy: -0.030 local terms energy: -115.457826 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -359.825049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.825049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.825049 (E_RNA) where: Base-Base interactions energy: -254.700 where: short stacking energy: -99.187 Base-Backbone interact. energy: -0.117 local terms energy: -105.008387 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -325.568034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.568034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.568034 (E_RNA) where: Base-Base interactions energy: -223.741 where: short stacking energy: -96.045 Base-Backbone interact. energy: -1.416 local terms energy: -100.411113 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -20.413 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -343.696209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.696209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.696209 (E_RNA) where: Base-Base interactions energy: -242.233 where: short stacking energy: -87.290 Base-Backbone interact. energy: 0.410 local terms energy: -101.873177 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -24.691 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: 311 Temperature: 1.150000 Total energy: -337.039556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.039556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.039556 (E_RNA) where: Base-Base interactions energy: -232.152 where: short stacking energy: -93.095 Base-Backbone interact. energy: -0.460 local terms energy: -104.427822 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -260.129951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.129951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.129951 (E_RNA) where: Base-Base interactions energy: -180.285 where: short stacking energy: -75.897 Base-Backbone interact. energy: 3.264 local terms energy: -83.108992 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -18.033 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -221.881317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.881317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.881317 (E_RNA) where: Base-Base interactions energy: -123.184 where: short stacking energy: -71.853 Base-Backbone interact. energy: -0.135 local terms energy: -98.561758 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -16.376 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: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -123.136167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.136167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.136167 (E_RNA) where: Base-Base interactions energy: -54.396 where: short stacking energy: -47.638 Base-Backbone interact. energy: 0.219 local terms energy: -68.959232 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -11.375 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: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -121.751722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.751722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.751722 (E_RNA) where: Base-Base interactions energy: -56.153 where: short stacking energy: -56.153 Base-Backbone interact. energy: -0.091 local terms energy: -65.506853 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -365.911222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.911222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.911222 (E_RNA) where: Base-Base interactions energy: -250.044 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.058 local terms energy: -115.809297 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -376.139576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.139576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.139576 (E_RNA) where: Base-Base interactions energy: -255.765 where: short stacking energy: -103.090 Base-Backbone interact. energy: -0.499 local terms energy: -119.875569 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -353.030648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.030648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.030648 (E_RNA) where: Base-Base interactions energy: -240.568 where: short stacking energy: -96.452 Base-Backbone interact. energy: -0.201 local terms energy: -112.261057 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -321.653166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.653166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.653166 (E_RNA) where: Base-Base interactions energy: -209.707 where: short stacking energy: -90.695 Base-Backbone interact. energy: -1.442 local terms energy: -110.503564 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -24.338 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: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -354.479189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.479189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.479189 (E_RNA) where: Base-Base interactions energy: -251.961 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.256 local terms energy: -102.262471 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -331.687929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.687929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.687929 (E_RNA) where: Base-Base interactions energy: -232.623 where: short stacking energy: -94.307 Base-Backbone interact. energy: 1.549 local terms energy: -100.613996 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -267.873414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.873414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.873414 (E_RNA) where: Base-Base interactions energy: -185.196 where: short stacking energy: -87.324 Base-Backbone interact. energy: -0.081 local terms energy: -82.595819 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -19.709 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: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -213.274063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.274063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.274063 (E_RNA) where: Base-Base interactions energy: -132.837 where: short stacking energy: -68.162 Base-Backbone interact. energy: 1.269 local terms energy: -81.706175 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -127.698768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.698768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.698768 (E_RNA) where: Base-Base interactions energy: -53.970 where: short stacking energy: -53.970 Base-Backbone interact. energy: 0.076 local terms energy: -73.804832 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -106.969969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.969969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.969969 (E_RNA) where: Base-Base interactions energy: -28.553 where: short stacking energy: -26.663 Base-Backbone interact. energy: -0.473 local terms energy: -77.943970 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -4.766 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: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -373.333754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.333754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.333754 (E_RNA) where: Base-Base interactions energy: -253.567 where: short stacking energy: -124.851 Base-Backbone interact. energy: -0.045 local terms energy: -119.721056 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -352.708072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.708072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.708072 (E_RNA) where: Base-Base interactions energy: -241.342 where: short stacking energy: -94.697 Base-Backbone interact. energy: -0.531 local terms energy: -110.835034 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -347.532334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.532334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.532334 (E_RNA) where: Base-Base interactions energy: -239.322 where: short stacking energy: -94.979 Base-Backbone interact. energy: 0.372 local terms energy: -108.582108 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -334.861257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.861257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.861257 (E_RNA) where: Base-Base interactions energy: -223.721 where: short stacking energy: -89.372 Base-Backbone interact. energy: -0.451 local terms energy: -110.689862 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -327.265199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.265199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.265199 (E_RNA) where: Base-Base interactions energy: -228.640 where: short stacking energy: -97.372 Base-Backbone interact. energy: -0.227 local terms energy: -98.398056 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -323.632576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.632576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.632576 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -79.769 Base-Backbone interact. energy: -0.484 local terms energy: -95.495222 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -17.288 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: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -269.336018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.336018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.336018 (E_RNA) where: Base-Base interactions energy: -174.143 where: short stacking energy: -80.955 Base-Backbone interact. energy: -0.508 local terms energy: -94.685504 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -15.442 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: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -227.766571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.766571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.766571 (E_RNA) where: Base-Base interactions energy: -135.922 where: short stacking energy: -72.114 Base-Backbone interact. energy: -0.190 local terms energy: -91.654065 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -122.581979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.581979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.581979 (E_RNA) where: Base-Base interactions energy: -46.462 where: short stacking energy: -38.655 Base-Backbone interact. energy: -0.518 local terms energy: -75.602093 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -113.836746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.836746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.836746 (E_RNA) where: Base-Base interactions energy: -38.164 where: short stacking energy: -34.263 Base-Backbone interact. energy: -0.539 local terms energy: -75.133362 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -365.062069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.062069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.062069 (E_RNA) where: Base-Base interactions energy: -249.879 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.034 local terms energy: -115.148123 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -357.912078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.912078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.912078 (E_RNA) where: Base-Base interactions energy: -241.346 where: short stacking energy: -90.665 Base-Backbone interact. energy: -1.883 local terms energy: -114.682733 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -346.594150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.594150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.594150 (E_RNA) where: Base-Base interactions energy: -237.868 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.231 local terms energy: -108.494756 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -346.100152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.100152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100152 (E_RNA) where: Base-Base interactions energy: -247.645 where: short stacking energy: -92.773 Base-Backbone interact. energy: -0.463 local terms energy: -97.991690 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -21.774 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: 314 Temperature: 1.100000 Total energy: -336.896998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.896998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.896998 (E_RNA) where: Base-Base interactions energy: -230.566 where: short stacking energy: -89.180 Base-Backbone interact. energy: -1.073 local terms energy: -105.258387 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -303.198858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.198858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.198858 (E_RNA) where: Base-Base interactions energy: -208.270 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.111 local terms energy: -94.817976 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -202.653544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.653544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.653544 (E_RNA) where: Base-Base interactions energy: -120.889 where: short stacking energy: -75.505 Base-Backbone interact. energy: 0.743 local terms energy: -82.507904 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -16.185 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: 314 Temperature: 1.250000 Total energy: -252.890106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.890106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.890106 (E_RNA) where: Base-Base interactions energy: -160.720 where: short stacking energy: -82.431 Base-Backbone interact. energy: -0.043 local terms energy: -92.127431 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -128.256318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.256318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.256318 (E_RNA) where: Base-Base interactions energy: -55.447 where: short stacking energy: -47.092 Base-Backbone interact. energy: 1.229 local terms energy: -74.039214 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -117.853981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.853981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.853981 (E_RNA) where: Base-Base interactions energy: -45.533 where: short stacking energy: -39.961 Base-Backbone interact. energy: 1.636 local terms energy: -73.956434 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -1.946 tors. eta vs tors. theta energy: -8.375 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: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -378.521726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.521726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.521726 (E_RNA) where: Base-Base interactions energy: -254.538 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.074 local terms energy: -123.909524 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -360.855289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.855289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.855289 (E_RNA) where: Base-Base interactions energy: -245.389 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.509 local terms energy: -114.957649 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -348.662226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.662226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.662226 (E_RNA) where: Base-Base interactions energy: -238.562 where: short stacking energy: -99.059 Base-Backbone interact. energy: -0.538 local terms energy: -109.562366 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -24.917 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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -353.024688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.024688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.024688 (E_RNA) where: Base-Base interactions energy: -243.658 where: short stacking energy: -90.084 Base-Backbone interact. energy: -0.219 local terms energy: -109.147715 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -327.217328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.217328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.217328 (E_RNA) where: Base-Base interactions energy: -232.722 where: short stacking energy: -88.994 Base-Backbone interact. energy: -0.264 local terms energy: -94.230874 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -282.442168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.442168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.442168 (E_RNA) where: Base-Base interactions energy: -187.489 where: short stacking energy: -82.964 Base-Backbone interact. energy: -0.415 local terms energy: -94.538780 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -217.118657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.118657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.118657 (E_RNA) where: Base-Base interactions energy: -131.345 where: short stacking energy: -74.174 Base-Backbone interact. energy: 1.444 local terms energy: -87.216891 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -241.381286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.381286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.381286 (E_RNA) where: Base-Base interactions energy: -164.966 where: short stacking energy: -70.422 Base-Backbone interact. energy: -0.041 local terms energy: -76.373787 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -11.992 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: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -121.500925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.500925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.500925 (E_RNA) where: Base-Base interactions energy: -49.577 where: short stacking energy: -25.483 Base-Backbone interact. energy: 0.808 local terms energy: -72.731378 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -113.817153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.817153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.817153 (E_RNA) where: Base-Base interactions energy: -34.046 where: short stacking energy: -34.451 Base-Backbone interact. energy: -0.277 local terms energy: -79.493603 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -8.650 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -373.063859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.063859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.063859 (E_RNA) where: Base-Base interactions energy: -263.657 where: short stacking energy: -103.013 Base-Backbone interact. energy: -0.349 local terms energy: -109.057712 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -374.057587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.057587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.057587 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -121.377 Base-Backbone interact. energy: -0.053 local terms energy: -121.687354 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -34.582 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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -365.635365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.635365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.635365 (E_RNA) where: Base-Base interactions energy: -249.319 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.388 local terms energy: -115.928091 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -347.223174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.223174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.223174 (E_RNA) where: Base-Base interactions energy: -241.851 where: short stacking energy: -99.644 Base-Backbone interact. energy: -0.057 local terms energy: -105.314645 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -24.315 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -334.599901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.599901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.599901 (E_RNA) where: Base-Base interactions energy: -238.497 where: short stacking energy: -87.899 Base-Backbone interact. energy: -0.256 local terms energy: -95.846234 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -317.218277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.218277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.218277 (E_RNA) where: Base-Base interactions energy: -207.996 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.126 local terms energy: -109.096236 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -253.804877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.804877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.804877 (E_RNA) where: Base-Base interactions energy: -170.250 where: short stacking energy: -77.301 Base-Backbone interact. energy: -0.626 local terms energy: -82.928177 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -205.963509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.963509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.963509 (E_RNA) where: Base-Base interactions energy: -123.716 where: short stacking energy: -54.917 Base-Backbone interact. energy: -0.169 local terms energy: -82.079198 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -108.726849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.726849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.726849 (E_RNA) where: Base-Base interactions energy: -49.253 where: short stacking energy: -49.553 Base-Backbone interact. energy: -0.227 local terms energy: -59.247646 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -100.933079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.933079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.933079 (E_RNA) where: Base-Base interactions energy: -40.301 where: short stacking energy: -26.365 Base-Backbone interact. energy: -0.847 local terms energy: -59.785028 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -380.402781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.402781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.402781 (E_RNA) where: Base-Base interactions energy: -260.798 where: short stacking energy: -105.969 Base-Backbone interact. energy: 0.361 local terms energy: -119.965299 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -368.747007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.747007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.747007 (E_RNA) where: Base-Base interactions energy: -250.392 where: short stacking energy: -116.911 Base-Backbone interact. energy: -1.056 local terms energy: -117.298940 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -34.526 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -338.410040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.410040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.410040 (E_RNA) where: Base-Base interactions energy: -229.733 where: short stacking energy: -84.044 Base-Backbone interact. energy: -2.181 local terms energy: -106.495795 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -19.510 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: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -342.854868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.854868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.854868 (E_RNA) where: Base-Base interactions energy: -240.108 where: short stacking energy: -95.335 Base-Backbone interact. energy: -0.242 local terms energy: -102.505288 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -337.488849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.488849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.488849 (E_RNA) where: Base-Base interactions energy: -246.417 where: short stacking energy: -106.080 Base-Backbone interact. energy: 0.525 local terms energy: -91.596998 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -26.239 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: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -293.933645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.933645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.933645 (E_RNA) where: Base-Base interactions energy: -187.630 where: short stacking energy: -80.110 Base-Backbone interact. energy: -0.101 local terms energy: -106.201919 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -267.644378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.644378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.644378 (E_RNA) where: Base-Base interactions energy: -168.701 where: short stacking energy: -83.263 Base-Backbone interact. energy: -0.034 local terms energy: -98.909258 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -17.977 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -204.534788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.534788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.534788 (E_RNA) where: Base-Base interactions energy: -121.832 where: short stacking energy: -59.307 Base-Backbone interact. energy: 0.037 local terms energy: -82.739680 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -131.493811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.493811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.493811 (E_RNA) where: Base-Base interactions energy: -50.220 where: short stacking energy: -46.547 Base-Backbone interact. energy: -0.615 local terms energy: -80.658802 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -105.169806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.169806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.169806 (E_RNA) where: Base-Base interactions energy: -29.881 where: short stacking energy: -27.252 Base-Backbone interact. energy: 1.066 local terms energy: -76.354449 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -369.918122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.918122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.918122 (E_RNA) where: Base-Base interactions energy: -240.140 where: short stacking energy: -105.477 Base-Backbone interact. energy: -0.346 local terms energy: -129.431985 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -31.462 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: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -362.674362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.674362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.674362 (E_RNA) where: Base-Base interactions energy: -256.400 where: short stacking energy: -93.493 Base-Backbone interact. energy: -0.999 local terms energy: -105.276192 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -22.182 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -345.255198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.255198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.255198 (E_RNA) where: Base-Base interactions energy: -228.526 where: short stacking energy: -94.050 Base-Backbone interact. energy: -0.876 local terms energy: -115.853835 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -25.530 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -350.813245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.813245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.813245 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -91.970 Base-Backbone interact. energy: -0.238 local terms energy: -110.545397 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -340.295109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.295109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.295109 (E_RNA) where: Base-Base interactions energy: -232.165 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.776 local terms energy: -107.353715 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -307.708835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.708835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.708835 (E_RNA) where: Base-Base interactions energy: -219.667 where: short stacking energy: -88.730 Base-Backbone interact. energy: -0.361 local terms energy: -87.681419 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -268.017511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.017511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.017511 (E_RNA) where: Base-Base interactions energy: -174.299 where: short stacking energy: -81.011 Base-Backbone interact. energy: -0.036 local terms energy: -93.682744 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -193.260296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.260296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.260296 (E_RNA) where: Base-Base interactions energy: -114.830 where: short stacking energy: -57.672 Base-Backbone interact. energy: 0.202 local terms energy: -78.631669 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -113.311315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.311315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.311315 (E_RNA) where: Base-Base interactions energy: -47.888 where: short stacking energy: -44.793 Base-Backbone interact. energy: -0.308 local terms energy: -65.115107 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -114.240265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.240265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.240265 (E_RNA) where: Base-Base interactions energy: -46.070 where: short stacking energy: -46.370 Base-Backbone interact. energy: -0.896 local terms energy: -67.273966 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -366.087805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.087805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.087805 (E_RNA) where: Base-Base interactions energy: -245.618 where: short stacking energy: -108.038 Base-Backbone interact. energy: -2.197 local terms energy: -118.272925 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -370.103837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.103837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.103837 (E_RNA) where: Base-Base interactions energy: -250.778 where: short stacking energy: -100.651 Base-Backbone interact. energy: -0.536 local terms energy: -118.789476 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -29.276 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: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -361.889337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.889337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.889337 (E_RNA) where: Base-Base interactions energy: -253.810 where: short stacking energy: -93.584 Base-Backbone interact. energy: -0.434 local terms energy: -107.645355 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -339.049404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.049404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.049404 (E_RNA) where: Base-Base interactions energy: -242.644 where: short stacking energy: -89.817 Base-Backbone interact. energy: -0.194 local terms energy: -96.211074 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -15.874 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -338.737229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.737229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.737229 (E_RNA) where: Base-Base interactions energy: -226.072 where: short stacking energy: -90.643 Base-Backbone interact. energy: -0.534 local terms energy: -112.131512 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -301.795339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.795339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.795339 (E_RNA) where: Base-Base interactions energy: -203.547 where: short stacking energy: -85.749 Base-Backbone interact. energy: -0.236 local terms energy: -98.012823 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -270.150315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.150315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.150315 (E_RNA) where: Base-Base interactions energy: -177.592 where: short stacking energy: -69.541 Base-Backbone interact. energy: 0.948 local terms energy: -93.506136 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -206.753945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.753945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.753945 (E_RNA) where: Base-Base interactions energy: -120.277 where: short stacking energy: -55.819 Base-Backbone interact. energy: 0.285 local terms energy: -86.761955 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -10.065 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: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -123.020591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.020591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.020591 (E_RNA) where: Base-Base interactions energy: -49.703 where: short stacking energy: -36.704 Base-Backbone interact. energy: -0.151 local terms energy: -73.166522 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -123.283644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.283644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.283644 (E_RNA) where: Base-Base interactions energy: -57.353 where: short stacking energy: -31.414 Base-Backbone interact. energy: -0.062 local terms energy: -65.868665 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -376.509378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.509378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.509378 (E_RNA) where: Base-Base interactions energy: -254.690 where: short stacking energy: -101.327 Base-Backbone interact. energy: -0.119 local terms energy: -121.700172 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -370.806917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.806917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.806917 (E_RNA) where: Base-Base interactions energy: -260.599 where: short stacking energy: -119.829 Base-Backbone interact. energy: -0.014 local terms energy: -110.193740 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -32.202 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: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -363.403466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.403466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.403466 (E_RNA) where: Base-Base interactions energy: -261.750 where: short stacking energy: -99.984 Base-Backbone interact. energy: 0.950 local terms energy: -102.603076 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -22.421 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -353.420135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.420135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.420135 (E_RNA) where: Base-Base interactions energy: -242.366 where: short stacking energy: -93.742 Base-Backbone interact. energy: -1.252 local terms energy: -109.801649 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -347.959171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.959171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.959171 (E_RNA) where: Base-Base interactions energy: -250.720 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.183 local terms energy: -97.055679 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -307.359450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.359450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.359450 (E_RNA) where: Base-Base interactions energy: -205.959 where: short stacking energy: -97.434 Base-Backbone interact. energy: -0.785 local terms energy: -100.615281 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -25.814 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: 320 Temperature: 1.200000 Total energy: -289.256516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.256516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.256516 (E_RNA) where: Base-Base interactions energy: -195.806 where: short stacking energy: -85.224 Base-Backbone interact. energy: -0.287 local terms energy: -93.163901 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -181.649363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.649363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.649363 (E_RNA) where: Base-Base interactions energy: -103.025 where: short stacking energy: -58.465 Base-Backbone interact. energy: -1.030 local terms energy: -77.594784 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -120.071918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.071918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.071918 (E_RNA) where: Base-Base interactions energy: -42.089 where: short stacking energy: -41.024 Base-Backbone interact. energy: -0.226 local terms energy: -77.757036 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -119.593631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.593631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.593631 (E_RNA) where: Base-Base interactions energy: -51.448 where: short stacking energy: -43.227 Base-Backbone interact. energy: -0.390 local terms energy: -67.756008 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -375.005586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.005586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.005586 (E_RNA) where: Base-Base interactions energy: -253.877 where: short stacking energy: -107.444 Base-Backbone interact. energy: -0.298 local terms energy: -120.830525 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -367.373000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.373000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.373000 (E_RNA) where: Base-Base interactions energy: -258.128 where: short stacking energy: -99.865 Base-Backbone interact. energy: -1.428 local terms energy: -107.817505 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -23.647 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -365.698763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.698763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.698763 (E_RNA) where: Base-Base interactions energy: -242.763 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.290 local terms energy: -122.646418 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -343.370883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.370883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.370883 (E_RNA) where: Base-Base interactions energy: -231.025 where: short stacking energy: -94.008 Base-Backbone interact. energy: -0.558 local terms energy: -111.788252 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -336.379862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.379862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.379862 (E_RNA) where: Base-Base interactions energy: -241.209 where: short stacking energy: -91.235 Base-Backbone interact. energy: -0.555 local terms energy: -94.614988 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -313.067245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.067245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.067245 (E_RNA) where: Base-Base interactions energy: -213.900 where: short stacking energy: -102.393 Base-Backbone interact. energy: -0.415 local terms energy: -98.752632 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -23.539 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: 321 Temperature: 1.200000 Total energy: -303.883358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.883358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.883358 (E_RNA) where: Base-Base interactions energy: -207.309 where: short stacking energy: -86.236 Base-Backbone interact. energy: -0.387 local terms energy: -96.187543 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -174.527583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.527583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.527583 (E_RNA) where: Base-Base interactions energy: -95.635 where: short stacking energy: -57.336 Base-Backbone interact. energy: -0.408 local terms energy: -78.484527 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -120.364766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.364766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.364766 (E_RNA) where: Base-Base interactions energy: -38.045 where: short stacking energy: -38.045 Base-Backbone interact. energy: -0.197 local terms energy: -82.122798 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -122.625656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.625656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.625656 (E_RNA) where: Base-Base interactions energy: -53.643 where: short stacking energy: -51.171 Base-Backbone interact. energy: -0.107 local terms energy: -68.875835 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -7.110 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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -377.748835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.748835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.748835 (E_RNA) where: Base-Base interactions energy: -264.971 where: short stacking energy: -98.729 Base-Backbone interact. energy: -0.565 local terms energy: -112.213261 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -365.882256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.882256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.882256 (E_RNA) where: Base-Base interactions energy: -265.189 where: short stacking energy: -101.773 Base-Backbone interact. energy: -0.160 local terms energy: -100.533239 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -356.682523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.682523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.682523 (E_RNA) where: Base-Base interactions energy: -236.604 where: short stacking energy: -100.281 Base-Backbone interact. energy: -0.162 local terms energy: -119.916527 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -364.802243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.802243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.802243 (E_RNA) where: Base-Base interactions energy: -236.867 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.101 local terms energy: -127.833506 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -338.496365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.496365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.496365 (E_RNA) where: Base-Base interactions energy: -233.095 where: short stacking energy: -98.175 Base-Backbone interact. energy: -0.765 local terms energy: -104.635929 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -301.749207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.749207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.749207 (E_RNA) where: Base-Base interactions energy: -208.519 where: short stacking energy: -101.057 Base-Backbone interact. energy: -0.006 local terms energy: -93.223745 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -309.375502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.375502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.375502 (E_RNA) where: Base-Base interactions energy: -212.347 where: short stacking energy: -97.051 Base-Backbone interact. energy: -0.099 local terms energy: -96.929626 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -205.803178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.803178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.803178 (E_RNA) where: Base-Base interactions energy: -129.738 where: short stacking energy: -72.384 Base-Backbone interact. energy: -0.223 local terms energy: -75.841799 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -134.947567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.947567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.947567 (E_RNA) where: Base-Base interactions energy: -57.141 where: short stacking energy: -55.040 Base-Backbone interact. energy: 0.517 local terms energy: -78.322750 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -135.175870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.175870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.175870 (E_RNA) where: Base-Base interactions energy: -62.504 where: short stacking energy: -60.435 Base-Backbone interact. energy: 1.520 local terms energy: -74.191716 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -8.735 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: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -381.227113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.227113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.227113 (E_RNA) where: Base-Base interactions energy: -262.521 where: short stacking energy: -102.544 Base-Backbone interact. energy: -0.556 local terms energy: -118.150307 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -359.242405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.242405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.242405 (E_RNA) where: Base-Base interactions energy: -249.252 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.437 local terms energy: -109.552873 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -349.307641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.307641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.307641 (E_RNA) where: Base-Base interactions energy: -244.023 where: short stacking energy: -99.872 Base-Backbone interact. energy: -0.256 local terms energy: -105.028487 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -342.964055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.964055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.964055 (E_RNA) where: Base-Base interactions energy: -235.283 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.553 local terms energy: -107.128340 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -19.314 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -339.567738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.567738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.567738 (E_RNA) where: Base-Base interactions energy: -230.196 where: short stacking energy: -102.349 Base-Backbone interact. energy: -0.114 local terms energy: -109.257796 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -319.757340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.757340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.757340 (E_RNA) where: Base-Base interactions energy: -224.222 where: short stacking energy: -97.805 Base-Backbone interact. energy: -0.047 local terms energy: -95.488173 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -286.684154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.684154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.684154 (E_RNA) where: Base-Base interactions energy: -196.520 where: short stacking energy: -80.335 Base-Backbone interact. energy: -0.078 local terms energy: -90.086343 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -124.559701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.559701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.559701 (E_RNA) where: Base-Base interactions energy: -54.014 where: short stacking energy: -41.977 Base-Backbone interact. energy: -0.252 local terms energy: -70.293858 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -166.556751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.556751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.556751 (E_RNA) where: Base-Base interactions energy: -86.664 where: short stacking energy: -45.599 Base-Backbone interact. energy: -0.128 local terms energy: -79.765318 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -153.128176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.128176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.128176 (E_RNA) where: Base-Base interactions energy: -78.059 where: short stacking energy: -52.319 Base-Backbone interact. energy: 0.442 local terms energy: -75.511077 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -11.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -358.110579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.110579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.110579 (E_RNA) where: Base-Base interactions energy: -249.468 where: short stacking energy: -95.713 Base-Backbone interact. energy: 1.134 local terms energy: -109.777289 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -25.190 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: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -365.361370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.361370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.361370 (E_RNA) where: Base-Base interactions energy: -253.393 where: short stacking energy: -100.409 Base-Backbone interact. energy: -1.005 local terms energy: -110.963406 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -354.791989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.791989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.791989 (E_RNA) where: Base-Base interactions energy: -252.455 where: short stacking energy: -103.451 Base-Backbone interact. energy: -0.770 local terms energy: -101.567259 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -343.844602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.844602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.844602 (E_RNA) where: Base-Base interactions energy: -235.188 where: short stacking energy: -89.275 Base-Backbone interact. energy: -1.781 local terms energy: -106.876185 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -334.451810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.451810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.451810 (E_RNA) where: Base-Base interactions energy: -226.803 where: short stacking energy: -101.137 Base-Backbone interact. energy: -0.096 local terms energy: -107.552645 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -338.387027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.387027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.387027 (E_RNA) where: Base-Base interactions energy: -228.677 where: short stacking energy: -102.816 Base-Backbone interact. energy: 2.992 local terms energy: -112.701262 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -286.959002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.959002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.959002 (E_RNA) where: Base-Base interactions energy: -183.994 where: short stacking energy: -82.031 Base-Backbone interact. energy: -0.706 local terms energy: -102.259090 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -132.580031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.580031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.580031 (E_RNA) where: Base-Base interactions energy: -60.737 where: short stacking energy: -51.408 Base-Backbone interact. energy: -0.082 local terms energy: -71.761138 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -10.227 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: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -137.783478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.783478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.783478 (E_RNA) where: Base-Base interactions energy: -72.368 where: short stacking energy: -43.008 Base-Backbone interact. energy: -0.900 local terms energy: -64.515490 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: 1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -161.469721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.469721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.469721 (E_RNA) where: Base-Base interactions energy: -88.859 where: short stacking energy: -46.023 Base-Backbone interact. energy: -0.080 local terms energy: -72.530982 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -13.061 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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -373.074018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.074018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.074018 (E_RNA) where: Base-Base interactions energy: -249.845 where: short stacking energy: -101.889 Base-Backbone interact. energy: -0.323 local terms energy: -122.905991 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -362.192549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.192549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.192549 (E_RNA) where: Base-Base interactions energy: -241.224 where: short stacking energy: -93.815 Base-Backbone interact. energy: -0.414 local terms energy: -120.554810 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.969 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: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -357.274907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.274907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.274907 (E_RNA) where: Base-Base interactions energy: -248.490 where: short stacking energy: -101.616 Base-Backbone interact. energy: -0.493 local terms energy: -108.291526 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -344.632266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.632266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.632266 (E_RNA) where: Base-Base interactions energy: -230.332 where: short stacking energy: -91.560 Base-Backbone interact. energy: -0.154 local terms energy: -114.146717 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -21.601 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: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -328.523964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.523964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.523964 (E_RNA) where: Base-Base interactions energy: -229.403 where: short stacking energy: -96.188 Base-Backbone interact. energy: -0.026 local terms energy: -99.094862 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -336.800672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.800672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.800672 (E_RNA) where: Base-Base interactions energy: -229.239 where: short stacking energy: -106.849 Base-Backbone interact. energy: -0.852 local terms energy: -106.709218 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -304.816535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.816535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.816535 (E_RNA) where: Base-Base interactions energy: -201.789 where: short stacking energy: -88.428 Base-Backbone interact. energy: -0.112 local terms energy: -102.916143 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -153.952201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.952201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.952201 (E_RNA) where: Base-Base interactions energy: -72.882 where: short stacking energy: -45.009 Base-Backbone interact. energy: -0.768 local terms energy: -80.303046 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -14.206 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: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -161.725824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.725824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.725824 (E_RNA) where: Base-Base interactions energy: -84.372 where: short stacking energy: -54.721 Base-Backbone interact. energy: -0.290 local terms energy: -77.063925 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -6.935 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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -162.801023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.801023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.801023 (E_RNA) where: Base-Base interactions energy: -92.730 where: short stacking energy: -47.413 Base-Backbone interact. energy: -0.063 local terms energy: -70.008066 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -368.771988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.771988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.771988 (E_RNA) where: Base-Base interactions energy: -247.108 where: short stacking energy: -97.348 Base-Backbone interact. energy: -1.549 local terms energy: -120.114806 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -352.862319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.862319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.862319 (E_RNA) where: Base-Base interactions energy: -244.991 where: short stacking energy: -101.239 Base-Backbone interact. energy: -0.197 local terms energy: -107.673984 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -352.011663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.011663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.011663 (E_RNA) where: Base-Base interactions energy: -235.659 where: short stacking energy: -100.915 Base-Backbone interact. energy: -0.179 local terms energy: -116.172986 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -352.769216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.769216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.769216 (E_RNA) where: Base-Base interactions energy: -251.137 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.326 local terms energy: -101.306987 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -336.648675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.648675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.648675 (E_RNA) where: Base-Base interactions energy: -223.997 where: short stacking energy: -105.738 Base-Backbone interact. energy: 0.024 local terms energy: -112.675940 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -15.987 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: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -330.363648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.363648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.363648 (E_RNA) where: Base-Base interactions energy: -215.507 where: short stacking energy: -97.492 Base-Backbone interact. energy: 0.127 local terms energy: -114.983277 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -297.263018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.263018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.263018 (E_RNA) where: Base-Base interactions energy: -206.615 where: short stacking energy: -87.282 Base-Backbone interact. energy: -0.222 local terms energy: -90.425447 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -16.353 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -126.615800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.615800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.615800 (E_RNA) where: Base-Base interactions energy: -46.341 where: short stacking energy: -42.894 Base-Backbone interact. energy: -0.197 local terms energy: -80.077914 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -169.713893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.713893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.713893 (E_RNA) where: Base-Base interactions energy: -91.638 where: short stacking energy: -40.516 Base-Backbone interact. energy: -0.612 local terms energy: -77.463741 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -17.878 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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -143.492329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.492329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.492329 (E_RNA) where: Base-Base interactions energy: -77.710 where: short stacking energy: -45.983 Base-Backbone interact. energy: -0.152 local terms energy: -65.629703 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -368.463169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.463169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.463169 (E_RNA) where: Base-Base interactions energy: -251.904 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.115 local terms energy: -116.443551 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -358.067061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.067061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.067061 (E_RNA) where: Base-Base interactions energy: -246.574 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.955 local terms energy: -110.538096 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -357.457921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.457921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.457921 (E_RNA) where: Base-Base interactions energy: -245.861 where: short stacking energy: -93.726 Base-Backbone interact. energy: -0.529 local terms energy: -111.068013 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -351.985938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.985938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.985938 (E_RNA) where: Base-Base interactions energy: -242.734 where: short stacking energy: -88.960 Base-Backbone interact. energy: -0.543 local terms energy: -108.708850 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -327.300689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.300689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.300689 (E_RNA) where: Base-Base interactions energy: -220.131 where: short stacking energy: -96.452 Base-Backbone interact. energy: -0.161 local terms energy: -107.007764 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -317.994659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.994659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.994659 (E_RNA) where: Base-Base interactions energy: -219.378 where: short stacking energy: -85.719 Base-Backbone interact. energy: 1.520 local terms energy: -100.136166 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -313.642753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.642753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.642753 (E_RNA) where: Base-Base interactions energy: -215.155 where: short stacking energy: -99.102 Base-Backbone interact. energy: -0.644 local terms energy: -97.844238 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -22.432 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: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -204.666759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.666759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.666759 (E_RNA) where: Base-Base interactions energy: -127.756 where: short stacking energy: -63.860 Base-Backbone interact. energy: 2.109 local terms energy: -79.019801 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -9.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -125.893356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.893356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.893356 (E_RNA) where: Base-Base interactions energy: -46.471 where: short stacking energy: -31.136 Base-Backbone interact. energy: -0.219 local terms energy: -79.203620 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -11.841 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: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -122.621383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.621383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.621383 (E_RNA) where: Base-Base interactions energy: -49.778 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.286 local terms energy: -72.557391 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -9.533 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: 328 Temperature: 0.900000 Total energy: -376.023134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.023134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.023134 (E_RNA) where: Base-Base interactions energy: -257.290 where: short stacking energy: -95.552 Base-Backbone interact. energy: -0.265 local terms energy: -118.467294 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -361.337178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.337178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.337178 (E_RNA) where: Base-Base interactions energy: -248.410 where: short stacking energy: -107.489 Base-Backbone interact. energy: -0.138 local terms energy: -112.788805 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -361.350928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.350928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.350928 (E_RNA) where: Base-Base interactions energy: -254.003 where: short stacking energy: -92.794 Base-Backbone interact. energy: 0.093 local terms energy: -107.440939 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -350.569017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.569017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.569017 (E_RNA) where: Base-Base interactions energy: -246.353 where: short stacking energy: -100.509 Base-Backbone interact. energy: -0.496 local terms energy: -103.720746 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -23.675 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: 328 Temperature: 1.100000 Total energy: -346.989249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.989249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.989249 (E_RNA) where: Base-Base interactions energy: -236.761 where: short stacking energy: -97.877 Base-Backbone interact. energy: -0.710 local terms energy: -109.518741 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -13.084 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -326.783689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.783689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.783689 (E_RNA) where: Base-Base interactions energy: -224.827 where: short stacking energy: -97.027 Base-Backbone interact. energy: -0.134 local terms energy: -101.823157 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -298.385563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.385563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.385563 (E_RNA) where: Base-Base interactions energy: -201.801 where: short stacking energy: -82.063 Base-Backbone interact. energy: -0.793 local terms energy: -95.791557 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -18.415 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: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -208.015908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.015908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.015908 (E_RNA) where: Base-Base interactions energy: -125.630 where: short stacking energy: -55.981 Base-Backbone interact. energy: -0.307 local terms energy: -82.079317 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -114.144750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.144750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.144750 (E_RNA) where: Base-Base interactions energy: -46.975 where: short stacking energy: -36.075 Base-Backbone interact. energy: 2.540 local terms energy: -69.709356 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -132.524539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.524539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.524539 (E_RNA) where: Base-Base interactions energy: -68.879 where: short stacking energy: -37.040 Base-Backbone interact. energy: 1.038 local terms energy: -64.683918 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -364.916068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.916068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.916068 (E_RNA) where: Base-Base interactions energy: -250.117 where: short stacking energy: -103.691 Base-Backbone interact. energy: 1.246 local terms energy: -116.044761 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -27.564 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: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -353.562067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.562067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.562067 (E_RNA) where: Base-Base interactions energy: -242.351 where: short stacking energy: -87.084 Base-Backbone interact. energy: -0.443 local terms energy: -110.767892 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -350.076629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.076629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.076629 (E_RNA) where: Base-Base interactions energy: -237.124 where: short stacking energy: -85.756 Base-Backbone interact. energy: -0.926 local terms energy: -112.026889 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -354.303848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.303848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.303848 (E_RNA) where: Base-Base interactions energy: -246.053 where: short stacking energy: -100.985 Base-Backbone interact. energy: 0.213 local terms energy: -108.464572 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -342.017659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.017659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.017659 (E_RNA) where: Base-Base interactions energy: -236.555 where: short stacking energy: -96.698 Base-Backbone interact. energy: -0.478 local terms energy: -104.985248 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -321.353896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.353896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.353896 (E_RNA) where: Base-Base interactions energy: -221.951 where: short stacking energy: -98.385 Base-Backbone interact. energy: -0.342 local terms energy: -99.061411 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -286.341423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.341423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.341423 (E_RNA) where: Base-Base interactions energy: -195.038 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.813 local terms energy: -90.490376 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -215.299801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.299801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.299801 (E_RNA) where: Base-Base interactions energy: -130.419 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.286 local terms energy: -84.594872 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -16.500 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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -126.275890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.275890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.275890 (E_RNA) where: Base-Base interactions energy: -53.772 where: short stacking energy: -52.923 Base-Backbone interact. energy: -0.140 local terms energy: -72.363254 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -136.578562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.578562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.578562 (E_RNA) where: Base-Base interactions energy: -72.153 where: short stacking energy: -44.691 Base-Backbone interact. energy: 0.402 local terms energy: -64.827419 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -364.141689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.141689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.141689 (E_RNA) where: Base-Base interactions energy: -255.376 where: short stacking energy: -108.500 Base-Backbone interact. energy: -0.274 local terms energy: -108.492336 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -352.943783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.943783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.943783 (E_RNA) where: Base-Base interactions energy: -245.728 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.418 local terms energy: -106.798146 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -24.653 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: -353.345287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.345287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.345287 (E_RNA) where: Base-Base interactions energy: -240.058 where: short stacking energy: -103.585 Base-Backbone interact. energy: 0.021 local terms energy: -113.308417 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -347.076494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.076494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.076494 (E_RNA) where: Base-Base interactions energy: -238.562 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.627 local terms energy: -107.887603 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -319.780133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.780133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.780133 (E_RNA) where: Base-Base interactions energy: -213.069 where: short stacking energy: -88.782 Base-Backbone interact. energy: -0.691 local terms energy: -106.020691 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -27.279 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -334.218027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.218027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.218027 (E_RNA) where: Base-Base interactions energy: -232.548 where: short stacking energy: -90.480 Base-Backbone interact. energy: -0.692 local terms energy: -100.977323 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -20.905 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: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -301.082199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.082199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.082199 (E_RNA) where: Base-Base interactions energy: -204.350 where: short stacking energy: -76.552 Base-Backbone interact. energy: -0.256 local terms energy: -96.476395 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -205.434956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.434956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.434956 (E_RNA) where: Base-Base interactions energy: -120.873 where: short stacking energy: -71.281 Base-Backbone interact. energy: -0.455 local terms energy: -84.107186 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -162.214703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.214703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.214703 (E_RNA) where: Base-Base interactions energy: -88.172 where: short stacking energy: -53.547 Base-Backbone interact. energy: -0.023 local terms energy: -74.019590 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -120.482493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.482493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.482493 (E_RNA) where: Base-Base interactions energy: -40.020 where: short stacking energy: -38.267 Base-Backbone interact. energy: -0.027 local terms energy: -80.435078 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -9.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -373.239568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.239568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.239568 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -105.237 Base-Backbone interact. energy: -0.891 local terms energy: -117.045750 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -370.296636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.296636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.296636 (E_RNA) where: Base-Base interactions energy: -262.188 where: short stacking energy: -101.832 Base-Backbone interact. energy: 0.049 local terms energy: -108.157864 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -353.871994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.871994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.871994 (E_RNA) where: Base-Base interactions energy: -244.637 where: short stacking energy: -102.976 Base-Backbone interact. energy: -0.102 local terms energy: -109.133280 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -24.460 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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -350.126859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.126859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.126859 (E_RNA) where: Base-Base interactions energy: -245.938 where: short stacking energy: -95.220 Base-Backbone interact. energy: -0.225 local terms energy: -103.964058 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -29.252 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: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -323.893183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.893183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.893183 (E_RNA) where: Base-Base interactions energy: -224.828 where: short stacking energy: -95.941 Base-Backbone interact. energy: -1.125 local terms energy: -97.940625 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -333.363154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.363154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.363154 (E_RNA) where: Base-Base interactions energy: -226.465 where: short stacking energy: -91.368 Base-Backbone interact. energy: 1.215 local terms energy: -108.112554 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -13.197 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: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -272.531639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.531639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.531639 (E_RNA) where: Base-Base interactions energy: -192.068 where: short stacking energy: -72.228 Base-Backbone interact. energy: -0.116 local terms energy: -80.347895 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -14.261 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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -184.967731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.967731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.967731 (E_RNA) where: Base-Base interactions energy: -111.940 where: short stacking energy: -47.690 Base-Backbone interact. energy: 0.796 local terms energy: -73.824340 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -3.936 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: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -114.385633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.385633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.385633 (E_RNA) where: Base-Base interactions energy: -47.276 where: short stacking energy: -33.334 Base-Backbone interact. energy: -0.457 local terms energy: -66.653164 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -117.883624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.883624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.883624 (E_RNA) where: Base-Base interactions energy: -41.565 where: short stacking energy: -41.565 Base-Backbone interact. energy: -0.308 local terms energy: -76.010544 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -369.886320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.886320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.886320 (E_RNA) where: Base-Base interactions energy: -266.481 where: short stacking energy: -98.806 Base-Backbone interact. energy: 0.556 local terms energy: -103.960969 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -358.959539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.959539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.959539 (E_RNA) where: Base-Base interactions energy: -243.987 where: short stacking energy: -95.906 Base-Backbone interact. energy: -0.167 local terms energy: -114.805339 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -28.777 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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -341.700563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.700563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.700563 (E_RNA) where: Base-Base interactions energy: -235.137 where: short stacking energy: -89.463 Base-Backbone interact. energy: -0.340 local terms energy: -106.223979 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -25.564 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -341.170694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.170694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.170694 (E_RNA) where: Base-Base interactions energy: -235.266 where: short stacking energy: -91.891 Base-Backbone interact. energy: -0.465 local terms energy: -105.439537 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -330.259358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.259358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.259358 (E_RNA) where: Base-Base interactions energy: -223.577 where: short stacking energy: -82.279 Base-Backbone interact. energy: -0.355 local terms energy: -106.327326 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -325.085218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.085218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.085218 (E_RNA) where: Base-Base interactions energy: -222.402 where: short stacking energy: -94.623 Base-Backbone interact. energy: -0.057 local terms energy: -102.627016 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -261.766480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.766480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.766480 (E_RNA) where: Base-Base interactions energy: -158.643 where: short stacking energy: -74.047 Base-Backbone interact. energy: -0.172 local terms energy: -102.951930 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -21.157 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: 332 Temperature: 1.250000 Total energy: -193.157539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.157539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.157539 (E_RNA) where: Base-Base interactions energy: -109.975 where: short stacking energy: -52.161 Base-Backbone interact. energy: -0.579 local terms energy: -82.603518 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -8.351 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: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -123.841255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.841255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.841255 (E_RNA) where: Base-Base interactions energy: -46.274 where: short stacking energy: -46.274 Base-Backbone interact. energy: -0.162 local terms energy: -77.405449 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -112.708416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.708416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.708416 (E_RNA) where: Base-Base interactions energy: -43.257 where: short stacking energy: -30.819 Base-Backbone interact. energy: -0.044 local terms energy: -69.407973 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -376.042604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.042604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.042604 (E_RNA) where: Base-Base interactions energy: -266.596 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.672 local terms energy: -108.774757 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -364.869954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.869954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.869954 (E_RNA) where: Base-Base interactions energy: -247.576 where: short stacking energy: -103.318 Base-Backbone interact. energy: -0.413 local terms energy: -116.881063 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -356.439351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.439351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.439351 (E_RNA) where: Base-Base interactions energy: -245.088 where: short stacking energy: -98.181 Base-Backbone interact. energy: -0.417 local terms energy: -110.934029 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -27.583 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -343.572096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.572096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.572096 (E_RNA) where: Base-Base interactions energy: -249.059 where: short stacking energy: -104.086 Base-Backbone interact. energy: -1.233 local terms energy: -93.279757 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -25.183 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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -316.195848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.195848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.195848 (E_RNA) where: Base-Base interactions energy: -214.592 where: short stacking energy: -89.414 Base-Backbone interact. energy: -0.810 local terms energy: -100.794573 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -22.417 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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -322.819419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.819419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.819419 (E_RNA) where: Base-Base interactions energy: -219.547 where: short stacking energy: -95.310 Base-Backbone interact. energy: -0.121 local terms energy: -103.151714 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -266.353877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.353877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.353877 (E_RNA) where: Base-Base interactions energy: -167.988 where: short stacking energy: -76.164 Base-Backbone interact. energy: -0.188 local terms energy: -98.178391 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -188.602655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.602655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.602655 (E_RNA) where: Base-Base interactions energy: -103.194 where: short stacking energy: -62.707 Base-Backbone interact. energy: 0.959 local terms energy: -86.368001 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -125.426271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.426271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.426271 (E_RNA) where: Base-Base interactions energy: -49.098 where: short stacking energy: -35.908 Base-Backbone interact. energy: -0.322 local terms energy: -76.006323 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -156.570247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.570247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.570247 (E_RNA) where: Base-Base interactions energy: -82.901 where: short stacking energy: -56.092 Base-Backbone interact. energy: -0.292 local terms energy: -73.377998 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -370.609693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.609693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.609693 (E_RNA) where: Base-Base interactions energy: -256.247 where: short stacking energy: -106.301 Base-Backbone interact. energy: -1.169 local terms energy: -113.193515 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -365.201134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.201134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.201134 (E_RNA) where: Base-Base interactions energy: -250.039 where: short stacking energy: -106.954 Base-Backbone interact. energy: -0.875 local terms energy: -114.287029 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -357.685100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.685100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.685100 (E_RNA) where: Base-Base interactions energy: -248.208 where: short stacking energy: -104.300 Base-Backbone interact. energy: -0.931 local terms energy: -108.546739 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -343.308088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.308088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.308088 (E_RNA) where: Base-Base interactions energy: -226.450 where: short stacking energy: -95.882 Base-Backbone interact. energy: -0.806 local terms energy: -116.052170 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -318.418376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.418376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.418376 (E_RNA) where: Base-Base interactions energy: -213.962 where: short stacking energy: -95.265 Base-Backbone interact. energy: -0.612 local terms energy: -103.843606 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -25.882 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: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -315.093686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.093686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.093686 (E_RNA) where: Base-Base interactions energy: -218.950 where: short stacking energy: -88.651 Base-Backbone interact. energy: 0.445 local terms energy: -96.588432 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -270.191493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.191493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.191493 (E_RNA) where: Base-Base interactions energy: -178.353 where: short stacking energy: -84.491 Base-Backbone interact. energy: 0.464 local terms energy: -92.302972 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -17.125 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -194.963707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.963707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.963707 (E_RNA) where: Base-Base interactions energy: -125.058 where: short stacking energy: -64.437 Base-Backbone interact. energy: -0.146 local terms energy: -69.760014 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -6.789 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -189.784206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.784206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.784206 (E_RNA) where: Base-Base interactions energy: -103.689 where: short stacking energy: -64.612 Base-Backbone interact. energy: -0.278 local terms energy: -85.817451 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -108.981998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.981998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.981998 (E_RNA) where: Base-Base interactions energy: -37.914 where: short stacking energy: -27.577 Base-Backbone interact. energy: -0.511 local terms energy: -70.556993 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: 5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -363.568295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.568295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.568295 (E_RNA) where: Base-Base interactions energy: -251.842 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.196 local terms energy: -111.530731 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -364.316574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.316574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.316574 (E_RNA) where: Base-Base interactions energy: -251.739 where: short stacking energy: -102.354 Base-Backbone interact. energy: -0.186 local terms energy: -112.391670 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -364.704787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.704787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.704787 (E_RNA) where: Base-Base interactions energy: -250.431 where: short stacking energy: -93.036 Base-Backbone interact. energy: 0.376 local terms energy: -114.649719 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -321.367000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.367000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.367000 (E_RNA) where: Base-Base interactions energy: -220.245 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.693 local terms energy: -100.429152 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -331.695887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.695887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.695887 (E_RNA) where: Base-Base interactions energy: -232.054 where: short stacking energy: -95.939 Base-Backbone interact. energy: -0.797 local terms energy: -98.844882 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -281.400298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.400298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.400298 (E_RNA) where: Base-Base interactions energy: -177.766 where: short stacking energy: -89.530 Base-Backbone interact. energy: -0.932 local terms energy: -102.702368 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -297.008701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.008701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.008701 (E_RNA) where: Base-Base interactions energy: -204.203 where: short stacking energy: -88.888 Base-Backbone interact. energy: -1.012 local terms energy: -91.793248 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -156.027951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.027951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.027951 (E_RNA) where: Base-Base interactions energy: -84.522 where: short stacking energy: -45.231 Base-Backbone interact. energy: -0.002 local terms energy: -71.503420 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -11.037 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: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -184.297616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.297616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.297616 (E_RNA) where: Base-Base interactions energy: -106.299 where: short stacking energy: -47.875 Base-Backbone interact. energy: -0.172 local terms energy: -77.827220 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -121.035286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.035286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.035286 (E_RNA) where: Base-Base interactions energy: -37.472 where: short stacking energy: -37.854 Base-Backbone interact. energy: -0.225 local terms energy: -83.338987 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -377.275298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.275298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.275298 (E_RNA) where: Base-Base interactions energy: -257.676 where: short stacking energy: -101.112 Base-Backbone interact. energy: -0.499 local terms energy: -119.100169 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -352.113009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.113009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.113009 (E_RNA) where: Base-Base interactions energy: -234.276 where: short stacking energy: -93.074 Base-Backbone interact. energy: -1.097 local terms energy: -116.739815 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -25.520 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -356.555588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.555588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.555588 (E_RNA) where: Base-Base interactions energy: -249.093 where: short stacking energy: -90.508 Base-Backbone interact. energy: -0.401 local terms energy: -107.062194 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -346.834408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.834408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.834408 (E_RNA) where: Base-Base interactions energy: -234.958 where: short stacking energy: -109.924 Base-Backbone interact. energy: 0.011 local terms energy: -111.887254 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -31.805 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -277.931449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.931449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.931449 (E_RNA) where: Base-Base interactions energy: -174.420 where: short stacking energy: -81.450 Base-Backbone interact. energy: -1.386 local terms energy: -102.126240 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -322.489601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.489601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.489601 (E_RNA) where: Base-Base interactions energy: -216.288 where: short stacking energy: -90.401 Base-Backbone interact. energy: -0.524 local terms energy: -105.677253 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -304.879103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.879103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.879103 (E_RNA) where: Base-Base interactions energy: -209.246 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.373 local terms energy: -95.260795 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -24.954 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: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -131.945048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.945048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.945048 (E_RNA) where: Base-Base interactions energy: -53.635 where: short stacking energy: -43.830 Base-Backbone interact. energy: 0.176 local terms energy: -78.486432 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -185.958570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.958570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.958570 (E_RNA) where: Base-Base interactions energy: -107.290 where: short stacking energy: -52.673 Base-Backbone interact. energy: -0.967 local terms energy: -77.701436 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -108.660532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.660532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.660532 (E_RNA) where: Base-Base interactions energy: -28.972 where: short stacking energy: -29.072 Base-Backbone interact. energy: -0.893 local terms energy: -78.796109 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -378.280905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.280905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.280905 (E_RNA) where: Base-Base interactions energy: -258.250 where: short stacking energy: -107.205 Base-Backbone interact. energy: -0.936 local terms energy: -119.095663 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -375.415683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.415683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.415683 (E_RNA) where: Base-Base interactions energy: -258.611 where: short stacking energy: -96.517 Base-Backbone interact. energy: -0.526 local terms energy: -116.278623 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -348.366264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.366264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.366264 (E_RNA) where: Base-Base interactions energy: -242.008 where: short stacking energy: -95.590 Base-Backbone interact. energy: -2.113 local terms energy: -104.245428 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -25.828 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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -329.879895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.879895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.879895 (E_RNA) where: Base-Base interactions energy: -224.156 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.247 local terms energy: -105.477583 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -291.712631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.712631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.712631 (E_RNA) where: Base-Base interactions energy: -191.323 where: short stacking energy: -94.807 Base-Backbone interact. energy: -0.299 local terms energy: -100.090025 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -327.619519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.619519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.619519 (E_RNA) where: Base-Base interactions energy: -227.565 where: short stacking energy: -101.625 Base-Backbone interact. energy: -0.235 local terms energy: -99.819122 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -28.218 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -309.070155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.070155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.070155 (E_RNA) where: Base-Base interactions energy: -206.790 where: short stacking energy: -81.451 Base-Backbone interact. energy: -1.049 local terms energy: -101.231494 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -194.677314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.677314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.677314 (E_RNA) where: Base-Base interactions energy: -108.631 where: short stacking energy: -66.785 Base-Backbone interact. energy: -0.147 local terms energy: -85.899716 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -115.302244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.302244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.302244 (E_RNA) where: Base-Base interactions energy: -46.670 where: short stacking energy: -33.640 Base-Backbone interact. energy: 1.606 local terms energy: -70.238386 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -112.871121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.871121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.871121 (E_RNA) where: Base-Base interactions energy: -51.205 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.767 local terms energy: -60.898798 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -375.727436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.727436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.727436 (E_RNA) where: Base-Base interactions energy: -260.646 where: short stacking energy: -105.231 Base-Backbone interact. energy: -0.316 local terms energy: -114.765520 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -362.065249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.065249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.065249 (E_RNA) where: Base-Base interactions energy: -247.346 where: short stacking energy: -96.240 Base-Backbone interact. energy: -0.220 local terms energy: -114.499288 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -340.100713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.100713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.100713 (E_RNA) where: Base-Base interactions energy: -225.236 where: short stacking energy: -105.379 Base-Backbone interact. energy: -0.050 local terms energy: -114.814338 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -28.103 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: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -346.413778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.413778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.413778 (E_RNA) where: Base-Base interactions energy: -235.400 where: short stacking energy: -99.535 Base-Backbone interact. energy: -0.475 local terms energy: -110.538882 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -288.206153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.206153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.206153 (E_RNA) where: Base-Base interactions energy: -182.299 where: short stacking energy: -95.670 Base-Backbone interact. energy: -0.160 local terms energy: -105.746571 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -326.073535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.073535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.073535 (E_RNA) where: Base-Base interactions energy: -226.886 where: short stacking energy: -94.628 Base-Backbone interact. energy: -0.293 local terms energy: -98.894648 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -319.786792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.786792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.786792 (E_RNA) where: Base-Base interactions energy: -222.173 where: short stacking energy: -80.381 Base-Backbone interact. energy: -0.453 local terms energy: -97.161331 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -207.812286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.812286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.812286 (E_RNA) where: Base-Base interactions energy: -119.385 where: short stacking energy: -67.214 Base-Backbone interact. energy: -0.883 local terms energy: -87.543546 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -122.913102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.913102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.913102 (E_RNA) where: Base-Base interactions energy: -47.928 where: short stacking energy: -41.829 Base-Backbone interact. energy: -0.460 local terms energy: -74.524732 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -111.262148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.262148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.262148 (E_RNA) where: Base-Base interactions energy: -35.715 where: short stacking energy: -27.532 Base-Backbone interact. energy: -1.084 local terms energy: -74.464016 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -368.684857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.684857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.684857 (E_RNA) where: Base-Base interactions energy: -259.104 where: short stacking energy: -103.294 Base-Backbone interact. energy: 1.530 local terms energy: -111.110337 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -28.895 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -369.122346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.122346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.122346 (E_RNA) where: Base-Base interactions energy: -253.710 where: short stacking energy: -96.999 Base-Backbone interact. energy: -0.554 local terms energy: -114.858807 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -29.875 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -347.366189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.366189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.366189 (E_RNA) where: Base-Base interactions energy: -236.876 where: short stacking energy: -108.435 Base-Backbone interact. energy: 0.982 local terms energy: -111.472155 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -350.421268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.421268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.421268 (E_RNA) where: Base-Base interactions energy: -244.192 where: short stacking energy: -100.668 Base-Backbone interact. energy: -0.501 local terms energy: -105.728587 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -275.788466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.788466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.788466 (E_RNA) where: Base-Base interactions energy: -186.000 where: short stacking energy: -94.081 Base-Backbone interact. energy: 0.661 local terms energy: -90.449666 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -315.241114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.241114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.241114 (E_RNA) where: Base-Base interactions energy: -208.914 where: short stacking energy: -88.004 Base-Backbone interact. energy: -0.453 local terms energy: -105.874560 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -24.472 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: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -329.961057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.961057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.961057 (E_RNA) where: Base-Base interactions energy: -227.224 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.130 local terms energy: -102.607748 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -125.582157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.582157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.582157 (E_RNA) where: Base-Base interactions energy: -52.195 where: short stacking energy: -48.362 Base-Backbone interact. energy: -0.264 local terms energy: -73.122408 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -190.204971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.204971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.204971 (E_RNA) where: Base-Base interactions energy: -111.083 where: short stacking energy: -52.632 Base-Backbone interact. energy: -0.699 local terms energy: -78.422508 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -123.872327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.872327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.872327 (E_RNA) where: Base-Base interactions energy: -63.547 where: short stacking energy: -34.375 Base-Backbone interact. energy: -0.529 local terms energy: -59.795872 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -8.464 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -371.299342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.299342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.299342 (E_RNA) where: Base-Base interactions energy: -256.871 where: short stacking energy: -104.841 Base-Backbone interact. energy: -0.250 local terms energy: -114.177422 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -362.518167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.518167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.518167 (E_RNA) where: Base-Base interactions energy: -246.692 where: short stacking energy: -96.915 Base-Backbone interact. energy: -0.775 local terms energy: -115.050911 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -344.963668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.963668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.963668 (E_RNA) where: Base-Base interactions energy: -234.883 where: short stacking energy: -111.431 Base-Backbone interact. energy: 0.865 local terms energy: -110.945625 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -338.433053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.433053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.433053 (E_RNA) where: Base-Base interactions energy: -232.192 where: short stacking energy: -88.059 Base-Backbone interact. energy: -0.606 local terms energy: -105.635133 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -328.002455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.002455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.002455 (E_RNA) where: Base-Base interactions energy: -233.483 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.064 local terms energy: -94.455470 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -278.390721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.390721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.390721 (E_RNA) where: Base-Base interactions energy: -174.832 where: short stacking energy: -80.068 Base-Backbone interact. energy: -0.056 local terms energy: -103.502530 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -308.270688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.270688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.270688 (E_RNA) where: Base-Base interactions energy: -221.840 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.162 local terms energy: -86.268448 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -120.262682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.262682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.262682 (E_RNA) where: Base-Base interactions energy: -50.536 where: short stacking energy: -48.234 Base-Backbone interact. energy: -0.290 local terms energy: -69.437505 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -8.088 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: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -143.607754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.607754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.607754 (E_RNA) where: Base-Base interactions energy: -80.361 where: short stacking energy: -45.618 Base-Backbone interact. energy: -0.814 local terms energy: -62.432214 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -166.647238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.647238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.647238 (E_RNA) where: Base-Base interactions energy: -97.128 where: short stacking energy: -49.133 Base-Backbone interact. energy: 0.330 local terms energy: -69.849739 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -366.451069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.451069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.451069 (E_RNA) where: Base-Base interactions energy: -260.233 where: short stacking energy: -102.412 Base-Backbone interact. energy: -0.460 local terms energy: -105.758711 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -367.888833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.888833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.888833 (E_RNA) where: Base-Base interactions energy: -253.812 where: short stacking energy: -100.417 Base-Backbone interact. energy: -0.273 local terms energy: -113.803450 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -330.711728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.711728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.711728 (E_RNA) where: Base-Base interactions energy: -221.127 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.041 local terms energy: -109.543759 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -342.493519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.493519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.493519 (E_RNA) where: Base-Base interactions energy: -237.251 where: short stacking energy: -97.281 Base-Backbone interact. energy: -0.720 local terms energy: -104.523240 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -333.912586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.912586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.912586 (E_RNA) where: Base-Base interactions energy: -228.738 where: short stacking energy: -91.422 Base-Backbone interact. energy: -0.453 local terms energy: -104.721325 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -19.262 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: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -314.811415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.811415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.811415 (E_RNA) where: Base-Base interactions energy: -213.258 where: short stacking energy: -100.228 Base-Backbone interact. energy: -0.464 local terms energy: -101.089422 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -271.739276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.739276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.739276 (E_RNA) where: Base-Base interactions energy: -176.992 where: short stacking energy: -86.271 Base-Backbone interact. energy: 0.002 local terms energy: -94.749927 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -195.834895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.834895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.834895 (E_RNA) where: Base-Base interactions energy: -109.221 where: short stacking energy: -50.296 Base-Backbone interact. energy: -1.404 local terms energy: -85.210320 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -7.848 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: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -116.314465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.314465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.314465 (E_RNA) where: Base-Base interactions energy: -34.535 where: short stacking energy: -31.705 Base-Backbone interact. energy: -1.315 local terms energy: -80.464126 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -5.349 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: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -176.803435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.803435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.803435 (E_RNA) where: Base-Base interactions energy: -101.066 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.279 local terms energy: -75.459033 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -372.511583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.511583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.511583 (E_RNA) where: Base-Base interactions energy: -254.837 where: short stacking energy: -95.417 Base-Backbone interact. energy: -0.211 local terms energy: -117.463424 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -368.447079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.447079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.447079 (E_RNA) where: Base-Base interactions energy: -263.128 where: short stacking energy: -97.355 Base-Backbone interact. energy: -0.392 local terms energy: -104.927949 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -24.000 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -356.145642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.145642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.145642 (E_RNA) where: Base-Base interactions energy: -243.176 where: short stacking energy: -96.788 Base-Backbone interact. energy: -0.882 local terms energy: -112.087793 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -18.246 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -338.781005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.781005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.781005 (E_RNA) where: Base-Base interactions energy: -229.311 where: short stacking energy: -99.701 Base-Backbone interact. energy: 0.342 local terms energy: -109.811880 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -29.738 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -344.665577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.665577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.665577 (E_RNA) where: Base-Base interactions energy: -241.940 where: short stacking energy: -96.209 Base-Backbone interact. energy: -0.556 local terms energy: -102.169801 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -24.655 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: 342 Temperature: 1.150000 Total energy: -320.619545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.619545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.619545 (E_RNA) where: Base-Base interactions energy: -221.737 where: short stacking energy: -96.962 Base-Backbone interact. energy: -0.116 local terms energy: -98.767204 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -31.234 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -223.677375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.677375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.677375 (E_RNA) where: Base-Base interactions energy: -132.736 where: short stacking energy: -56.597 Base-Backbone interact. energy: -0.376 local terms energy: -90.564620 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -11.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -255.333725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.333725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.333725 (E_RNA) where: Base-Base interactions energy: -161.713 where: short stacking energy: -70.083 Base-Backbone interact. energy: 1.183 local terms energy: -94.803620 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -18.187 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -196.181065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.181065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.181065 (E_RNA) where: Base-Base interactions energy: -119.802 where: short stacking energy: -45.784 Base-Backbone interact. energy: -0.498 local terms energy: -75.881621 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -114.472312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.472312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.472312 (E_RNA) where: Base-Base interactions energy: -36.454 where: short stacking energy: -36.337 Base-Backbone interact. energy: -0.396 local terms energy: -77.622432 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: 1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -383.964427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.964427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.964427 (E_RNA) where: Base-Base interactions energy: -258.210 where: short stacking energy: -104.304 Base-Backbone interact. energy: -0.034 local terms energy: -125.719555 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -30.018 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: 343 Temperature: 0.950000 Total energy: -354.557954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.557954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.557954 (E_RNA) where: Base-Base interactions energy: -245.295 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.814 local terms energy: -108.448470 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -364.005655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.005655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.005655 (E_RNA) where: Base-Base interactions energy: -257.375 where: short stacking energy: -98.657 Base-Backbone interact. energy: -0.451 local terms energy: -106.179999 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -334.808264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.808264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.808264 (E_RNA) where: Base-Base interactions energy: -228.048 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.059 local terms energy: -106.701588 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -334.565725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.565725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.565725 (E_RNA) where: Base-Base interactions energy: -231.517 where: short stacking energy: -83.826 Base-Backbone interact. energy: -0.146 local terms energy: -102.901983 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -20.735 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -324.375528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.375528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.375528 (E_RNA) where: Base-Base interactions energy: -219.077 where: short stacking energy: -77.870 Base-Backbone interact. energy: -0.331 local terms energy: -104.967934 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -229.540784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.540784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.540784 (E_RNA) where: Base-Base interactions energy: -143.833 where: short stacking energy: -81.738 Base-Backbone interact. energy: -1.014 local terms energy: -84.693670 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -303.784340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.784340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.784340 (E_RNA) where: Base-Base interactions energy: -213.532 where: short stacking energy: -87.062 Base-Backbone interact. energy: 0.213 local terms energy: -90.464411 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -181.330810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.330810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.330810 (E_RNA) where: Base-Base interactions energy: -101.274 where: short stacking energy: -48.832 Base-Backbone interact. energy: 0.884 local terms energy: -80.941320 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -4.737 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: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -102.728650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.728650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.728650 (E_RNA) where: Base-Base interactions energy: -42.181 where: short stacking energy: -35.114 Base-Backbone interact. energy: -0.373 local terms energy: -60.174870 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -10.342 flat angles P-C4'-P energy: 0.056 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -370.098704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.098704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.098704 (E_RNA) where: Base-Base interactions energy: -249.593 where: short stacking energy: -99.683 Base-Backbone interact. energy: -1.002 local terms energy: -119.502917 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -30.330 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: 344 Temperature: 0.950000 Total energy: -363.409477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.409477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.409477 (E_RNA) where: Base-Base interactions energy: -250.592 where: short stacking energy: -96.149 Base-Backbone interact. energy: -0.715 local terms energy: -112.103113 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -367.097419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.097419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.097419 (E_RNA) where: Base-Base interactions energy: -264.548 where: short stacking energy: -103.442 Base-Backbone interact. energy: 0.833 local terms energy: -103.382357 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -329.170591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.170591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.170591 (E_RNA) where: Base-Base interactions energy: -227.675 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.827 local terms energy: -100.668437 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -330.782027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.782027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.782027 (E_RNA) where: Base-Base interactions energy: -227.693 where: short stacking energy: -87.532 Base-Backbone interact. energy: 0.695 local terms energy: -103.783558 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -325.708280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.708280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.708280 (E_RNA) where: Base-Base interactions energy: -223.472 where: short stacking energy: -90.403 Base-Backbone interact. energy: -0.249 local terms energy: -101.987721 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -313.270157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.270157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.270157 (E_RNA) where: Base-Base interactions energy: -222.204 where: short stacking energy: -106.525 Base-Backbone interact. energy: -0.269 local terms energy: -90.798141 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -225.650589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.650589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.650589 (E_RNA) where: Base-Base interactions energy: -147.939 where: short stacking energy: -60.625 Base-Backbone interact. energy: -0.596 local terms energy: -77.115979 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -170.541280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.541280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.541280 (E_RNA) where: Base-Base interactions energy: -95.869 where: short stacking energy: -45.312 Base-Backbone interact. energy: 0.104 local terms energy: -74.776318 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -178.267851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.267851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.267851 (E_RNA) where: Base-Base interactions energy: -96.478 where: short stacking energy: -58.257 Base-Backbone interact. energy: 0.248 local terms energy: -82.038328 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -369.023546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.023546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.023546 (E_RNA) where: Base-Base interactions energy: -257.871 where: short stacking energy: -105.161 Base-Backbone interact. energy: -0.349 local terms energy: -110.803377 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -32.201 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: 345 Temperature: 0.950000 Total energy: -360.517659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.517659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.517659 (E_RNA) where: Base-Base interactions energy: -243.499 where: short stacking energy: -94.470 Base-Backbone interact. energy: -0.655 local terms energy: -116.363839 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -25.147 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -368.194708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.194708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.194708 (E_RNA) where: Base-Base interactions energy: -264.537 where: short stacking energy: -99.916 Base-Backbone interact. energy: 3.492 local terms energy: -107.149680 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -346.930685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.930685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.930685 (E_RNA) where: Base-Base interactions energy: -246.356 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.333 local terms energy: -100.241475 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -325.965464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.965464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.965464 (E_RNA) where: Base-Base interactions energy: -215.295 where: short stacking energy: -88.729 Base-Backbone interact. energy: -0.088 local terms energy: -110.582350 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -321.452803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.452803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.452803 (E_RNA) where: Base-Base interactions energy: -220.192 where: short stacking energy: -91.217 Base-Backbone interact. energy: -0.143 local terms energy: -101.118537 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -22.658 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: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -315.067642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.067642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.067642 (E_RNA) where: Base-Base interactions energy: -216.073 where: short stacking energy: -81.825 Base-Backbone interact. energy: -0.633 local terms energy: -98.361448 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -131.921542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.921542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.921542 (E_RNA) where: Base-Base interactions energy: -56.184 where: short stacking energy: -41.559 Base-Backbone interact. energy: -0.108 local terms energy: -75.629606 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -196.925420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.925420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.925420 (E_RNA) where: Base-Base interactions energy: -119.800 where: short stacking energy: -42.641 Base-Backbone interact. energy: -0.588 local terms energy: -76.537257 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -156.547489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.547489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.547489 (E_RNA) where: Base-Base interactions energy: -81.891 where: short stacking energy: -59.025 Base-Backbone interact. energy: -0.665 local terms energy: -73.991674 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -7.581 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: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -368.646046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.646046 (E_RNA) where: Base-Base interactions energy: -247.307 where: short stacking energy: -99.604 Base-Backbone interact. energy: -0.305 local terms energy: -121.034402 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -27.043 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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -360.210258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.210258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.210258 (E_RNA) where: Base-Base interactions energy: -243.624 where: short stacking energy: -91.639 Base-Backbone interact. energy: -0.163 local terms energy: -116.423343 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -360.767129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.767129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.767129 (E_RNA) where: Base-Base interactions energy: -253.306 where: short stacking energy: -87.380 Base-Backbone interact. energy: -0.326 local terms energy: -107.134924 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -24.137 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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -353.328011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.328011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.328011 (E_RNA) where: Base-Base interactions energy: -236.199 where: short stacking energy: -96.193 Base-Backbone interact. energy: -1.071 local terms energy: -116.057497 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -27.507 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: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -324.288483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.288483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.288483 (E_RNA) where: Base-Base interactions energy: -215.198 where: short stacking energy: -95.210 Base-Backbone interact. energy: -0.443 local terms energy: -108.647451 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -334.042012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.042012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.042012 (E_RNA) where: Base-Base interactions energy: -229.065 where: short stacking energy: -95.500 Base-Backbone interact. energy: -0.130 local terms energy: -104.846756 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -319.257828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.257828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.257828 (E_RNA) where: Base-Base interactions energy: -228.384 where: short stacking energy: -90.771 Base-Backbone interact. energy: -0.298 local terms energy: -90.576567 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -119.854788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.854788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.854788 (E_RNA) where: Base-Base interactions energy: -44.352 where: short stacking energy: -37.234 Base-Backbone interact. energy: -0.515 local terms energy: -74.987637 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -186.750115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.750115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.750115 (E_RNA) where: Base-Base interactions energy: -119.783 where: short stacking energy: -40.523 Base-Backbone interact. energy: -0.614 local terms energy: -66.353166 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -113.230571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.230571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.230571 (E_RNA) where: Base-Base interactions energy: -40.001 where: short stacking energy: -39.575 Base-Backbone interact. energy: -0.095 local terms energy: -73.134217 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -365.985740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.985740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.985740 (E_RNA) where: Base-Base interactions energy: -251.271 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.346 local terms energy: -114.368131 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -27.637 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: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -361.379373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.379373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.379373 (E_RNA) where: Base-Base interactions energy: -252.434 where: short stacking energy: -91.417 Base-Backbone interact. energy: -0.545 local terms energy: -108.400534 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -346.091441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.091441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.091441 (E_RNA) where: Base-Base interactions energy: -239.973 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.639 local terms energy: -105.480093 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -354.238987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.238987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.238987 (E_RNA) where: Base-Base interactions energy: -240.075 where: short stacking energy: -94.718 Base-Backbone interact. energy: -0.366 local terms energy: -113.797980 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -330.469834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.469834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.469834 (E_RNA) where: Base-Base interactions energy: -231.294 where: short stacking energy: -107.648 Base-Backbone interact. energy: -0.296 local terms energy: -98.880142 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -24.426 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -330.731169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.731169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.731169 (E_RNA) where: Base-Base interactions energy: -228.646 where: short stacking energy: -90.105 Base-Backbone interact. energy: -0.251 local terms energy: -101.834717 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -25.228 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: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -318.320325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.320325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.320325 (E_RNA) where: Base-Base interactions energy: -225.469 where: short stacking energy: -90.905 Base-Backbone interact. energy: -0.219 local terms energy: -92.632053 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -199.668725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.668725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.668725 (E_RNA) where: Base-Base interactions energy: -130.039 where: short stacking energy: -55.423 Base-Backbone interact. energy: 3.491 local terms energy: -73.120875 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -126.861983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.861983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.861983 (E_RNA) where: Base-Base interactions energy: -47.191 where: short stacking energy: -27.954 Base-Backbone interact. energy: -0.105 local terms energy: -79.565982 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -123.207114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.207114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.207114 (E_RNA) where: Base-Base interactions energy: -51.422 where: short stacking energy: -34.491 Base-Backbone interact. energy: -1.350 local terms energy: -70.435609 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: 3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -384.594945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.594945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.594945 (E_RNA) where: Base-Base interactions energy: -271.581 where: short stacking energy: -101.648 Base-Backbone interact. energy: -0.690 local terms energy: -112.323069 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -368.034434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.034434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.034434 (E_RNA) where: Base-Base interactions energy: -257.608 where: short stacking energy: -106.038 Base-Backbone interact. energy: -0.483 local terms energy: -109.943569 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -359.622824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.622824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.622824 (E_RNA) where: Base-Base interactions energy: -254.887 where: short stacking energy: -94.694 Base-Backbone interact. energy: 0.257 local terms energy: -104.992636 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -336.560951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.560951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.560951 (E_RNA) where: Base-Base interactions energy: -234.813 where: short stacking energy: -88.296 Base-Backbone interact. energy: -0.253 local terms energy: -101.494321 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -326.214241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.214241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.214241 (E_RNA) where: Base-Base interactions energy: -228.226 where: short stacking energy: -89.938 Base-Backbone interact. energy: 0.019 local terms energy: -98.007311 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -22.312 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: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -330.143458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.143458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.143458 (E_RNA) where: Base-Base interactions energy: -219.541 where: short stacking energy: -94.591 Base-Backbone interact. energy: -0.742 local terms energy: -109.859902 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -318.783702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.783702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.783702 (E_RNA) where: Base-Base interactions energy: -218.937 where: short stacking energy: -86.501 Base-Backbone interact. energy: 0.601 local terms energy: -100.448140 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -199.241848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.241848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.241848 (E_RNA) where: Base-Base interactions energy: -112.378 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.372 local terms energy: -86.492497 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -142.153684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.153684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.153684 (E_RNA) where: Base-Base interactions energy: -61.995 where: short stacking energy: -47.789 Base-Backbone interact. energy: 0.041 local terms energy: -80.199830 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -109.433984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.433984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.433984 (E_RNA) where: Base-Base interactions energy: -33.920 where: short stacking energy: -32.436 Base-Backbone interact. energy: -0.026 local terms energy: -75.488760 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: 1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -381.021071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.021071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.021071 (E_RNA) where: Base-Base interactions energy: -260.546 where: short stacking energy: -98.372 Base-Backbone interact. energy: -0.693 local terms energy: -119.782486 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -366.081927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.081927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.081927 (E_RNA) where: Base-Base interactions energy: -253.706 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.871 local terms energy: -111.504971 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -350.301021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.301021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.301021 (E_RNA) where: Base-Base interactions energy: -240.369 where: short stacking energy: -89.933 Base-Backbone interact. energy: -1.075 local terms energy: -108.857350 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -326.972831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.972831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.972831 (E_RNA) where: Base-Base interactions energy: -217.407 where: short stacking energy: -93.585 Base-Backbone interact. energy: -0.435 local terms energy: -109.131138 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -23.893 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: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -351.708154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.708154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.708154 (E_RNA) where: Base-Base interactions energy: -246.036 where: short stacking energy: -94.243 Base-Backbone interact. energy: -0.243 local terms energy: -105.429451 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -18.785 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: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -320.637139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.637139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.637139 (E_RNA) where: Base-Base interactions energy: -223.612 where: short stacking energy: -96.276 Base-Backbone interact. energy: -0.170 local terms energy: -96.855060 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -319.240998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.240998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.240998 (E_RNA) where: Base-Base interactions energy: -216.077 where: short stacking energy: -102.584 Base-Backbone interact. energy: -0.014 local terms energy: -103.149765 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -197.810243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.810243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.810243 (E_RNA) where: Base-Base interactions energy: -121.341 where: short stacking energy: -52.733 Base-Backbone interact. energy: -0.508 local terms energy: -75.961483 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -14.417 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: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -130.184608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.184608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.184608 (E_RNA) where: Base-Base interactions energy: -54.370 where: short stacking energy: -39.598 Base-Backbone interact. energy: 0.645 local terms energy: -76.459737 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -128.716481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.716481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.716481 (E_RNA) where: Base-Base interactions energy: -47.806 where: short stacking energy: -43.185 Base-Backbone interact. energy: 0.174 local terms energy: -81.084655 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -376.287337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.287337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.287337 (E_RNA) where: Base-Base interactions energy: -253.961 where: short stacking energy: -97.676 Base-Backbone interact. energy: -0.267 local terms energy: -122.059499 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -369.957311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.957311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.957311 (E_RNA) where: Base-Base interactions energy: -254.371 where: short stacking energy: -103.833 Base-Backbone interact. energy: 0.232 local terms energy: -115.819082 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -361.761557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.761557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.761557 (E_RNA) where: Base-Base interactions energy: -245.907 where: short stacking energy: -96.511 Base-Backbone interact. energy: -0.281 local terms energy: -115.573645 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -339.800600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.800600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.800600 (E_RNA) where: Base-Base interactions energy: -237.366 where: short stacking energy: -98.213 Base-Backbone interact. energy: 0.241 local terms energy: -102.675126 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -29.245 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -309.506326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.506326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.506326 (E_RNA) where: Base-Base interactions energy: -207.619 where: short stacking energy: -96.436 Base-Backbone interact. energy: -0.126 local terms energy: -101.761348 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -24.310 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: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -326.839334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.839334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.839334 (E_RNA) where: Base-Base interactions energy: -229.236 where: short stacking energy: -89.010 Base-Backbone interact. energy: -0.244 local terms energy: -97.359269 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -317.408582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.408582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.408582 (E_RNA) where: Base-Base interactions energy: -213.610 where: short stacking energy: -87.743 Base-Backbone interact. energy: -0.201 local terms energy: -103.597370 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -24.265 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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -197.817606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.817606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.817606 (E_RNA) where: Base-Base interactions energy: -117.072 where: short stacking energy: -56.543 Base-Backbone interact. energy: 1.778 local terms energy: -82.522932 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -123.630024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.630024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.630024 (E_RNA) where: Base-Base interactions energy: -53.702 where: short stacking energy: -49.291 Base-Backbone interact. energy: -0.292 local terms energy: -69.636603 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -113.219607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.219607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.219607 (E_RNA) where: Base-Base interactions energy: -43.360 where: short stacking energy: -41.718 Base-Backbone interact. energy: 0.955 local terms energy: -70.814372 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -374.730353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.730353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.730353 (E_RNA) where: Base-Base interactions energy: -257.427 where: short stacking energy: -107.258 Base-Backbone interact. energy: -1.260 local terms energy: -116.043509 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -368.521139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.521139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.521139 (E_RNA) where: Base-Base interactions energy: -255.094 where: short stacking energy: -101.933 Base-Backbone interact. energy: -0.316 local terms energy: -113.111118 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -354.231928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.231928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.231928 (E_RNA) where: Base-Base interactions energy: -242.983 where: short stacking energy: -92.294 Base-Backbone interact. energy: -0.490 local terms energy: -110.759393 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -26.519 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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -356.171607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.171607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.171607 (E_RNA) where: Base-Base interactions energy: -240.423 where: short stacking energy: -97.396 Base-Backbone interact. energy: -1.739 local terms energy: -114.009452 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -313.673923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.673923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.673923 (E_RNA) where: Base-Base interactions energy: -207.692 where: short stacking energy: -88.794 Base-Backbone interact. energy: -0.308 local terms energy: -105.673087 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -22.535 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: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -325.960115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.960115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.960115 (E_RNA) where: Base-Base interactions energy: -228.835 where: short stacking energy: -92.724 Base-Backbone interact. energy: 0.552 local terms energy: -97.676602 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -304.229571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.229571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.229571 (E_RNA) where: Base-Base interactions energy: -205.531 where: short stacking energy: -88.260 Base-Backbone interact. energy: -0.479 local terms energy: -98.219865 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -203.133000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.133000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.133000 (E_RNA) where: Base-Base interactions energy: -123.833 where: short stacking energy: -45.853 Base-Backbone interact. energy: -0.502 local terms energy: -78.798441 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -119.069368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.069368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.069368 (E_RNA) where: Base-Base interactions energy: -47.441 where: short stacking energy: -47.441 Base-Backbone interact. energy: -0.163 local terms energy: -71.464816 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -108.942374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.942374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.942374 (E_RNA) where: Base-Base interactions energy: -33.114 where: short stacking energy: -22.959 Base-Backbone interact. energy: -0.025 local terms energy: -75.803164 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: 2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -371.385783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.385783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.385783 (E_RNA) where: Base-Base interactions energy: -256.726 where: short stacking energy: -97.685 Base-Backbone interact. energy: -0.039 local terms energy: -114.620799 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -366.811242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.811242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.811242 (E_RNA) where: Base-Base interactions energy: -259.312 where: short stacking energy: -91.451 Base-Backbone interact. energy: -0.415 local terms energy: -107.084496 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -21.745 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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -358.707482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.707482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.707482 (E_RNA) where: Base-Base interactions energy: -243.610 where: short stacking energy: -97.700 Base-Backbone interact. energy: -0.518 local terms energy: -114.579545 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -13.148 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: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -349.017345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.017345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.017345 (E_RNA) where: Base-Base interactions energy: -237.659 where: short stacking energy: -98.992 Base-Backbone interact. energy: -0.954 local terms energy: -110.404949 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -27.193 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: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -333.926023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.926023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.926023 (E_RNA) where: Base-Base interactions energy: -226.422 where: short stacking energy: -81.397 Base-Backbone interact. energy: -0.232 local terms energy: -107.271868 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -298.854636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.854636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.854636 (E_RNA) where: Base-Base interactions energy: -208.373 where: short stacking energy: -94.733 Base-Backbone interact. energy: -1.381 local terms energy: -89.101221 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -308.498237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.498237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.498237 (E_RNA) where: Base-Base interactions energy: -205.746 where: short stacking energy: -89.669 Base-Backbone interact. energy: 0.878 local terms energy: -103.630589 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -196.861991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.861991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.861991 (E_RNA) where: Base-Base interactions energy: -116.558 where: short stacking energy: -61.326 Base-Backbone interact. energy: -2.288 local terms energy: -78.016741 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -10.668 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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -129.678093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.678093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.678093 (E_RNA) where: Base-Base interactions energy: -56.672 where: short stacking energy: -28.319 Base-Backbone interact. energy: -0.412 local terms energy: -72.593546 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -2.942 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: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -139.459158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.459158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.459158 (E_RNA) where: Base-Base interactions energy: -51.936 where: short stacking energy: -49.448 Base-Backbone interact. energy: 2.373 local terms energy: -89.896322 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -378.608434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.608434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.608434 (E_RNA) where: Base-Base interactions energy: -280.040 where: short stacking energy: -102.094 Base-Backbone interact. energy: -0.379 local terms energy: -98.190273 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -14.043 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: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -372.874839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.874839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.874839 (E_RNA) where: Base-Base interactions energy: -260.431 where: short stacking energy: -100.756 Base-Backbone interact. energy: -0.261 local terms energy: -112.181955 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -364.841429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.841429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.841429 (E_RNA) where: Base-Base interactions energy: -251.259 where: short stacking energy: -93.410 Base-Backbone interact. energy: -1.286 local terms energy: -112.296112 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -25.309 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -344.595240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.595240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.595240 (E_RNA) where: Base-Base interactions energy: -249.345 where: short stacking energy: -99.273 Base-Backbone interact. energy: -0.676 local terms energy: -94.573821 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -11.973 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: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -334.515126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.515126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.515126 (E_RNA) where: Base-Base interactions energy: -236.336 where: short stacking energy: -90.232 Base-Backbone interact. energy: -0.235 local terms energy: -97.944065 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -316.217899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.217899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.217899 (E_RNA) where: Base-Base interactions energy: -209.704 where: short stacking energy: -90.509 Base-Backbone interact. energy: 0.765 local terms energy: -107.278385 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -307.977420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.977420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.977420 (E_RNA) where: Base-Base interactions energy: -215.204 where: short stacking energy: -79.655 Base-Backbone interact. energy: -0.708 local terms energy: -92.065922 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -14.273 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: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -198.435882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.435882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.435882 (E_RNA) where: Base-Base interactions energy: -117.062 where: short stacking energy: -56.406 Base-Backbone interact. energy: 0.946 local terms energy: -82.319453 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -13.389 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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -122.752715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.752715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.752715 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -45.383 Base-Backbone interact. energy: -0.131 local terms energy: -59.686551 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -148.246119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.246119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.246119 (E_RNA) where: Base-Base interactions energy: -81.970 where: short stacking energy: -35.357 Base-Backbone interact. energy: -0.855 local terms energy: -65.421311 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: 2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -381.645188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.645188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.645188 (E_RNA) where: Base-Base interactions energy: -261.052 where: short stacking energy: -97.311 Base-Backbone interact. energy: -1.025 local terms energy: -119.568320 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -365.364321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.364321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.364321 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -103.164 Base-Backbone interact. energy: -0.259 local terms energy: -121.986938 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -352.366059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.366059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.366059 (E_RNA) where: Base-Base interactions energy: -242.785 where: short stacking energy: -94.677 Base-Backbone interact. energy: -0.319 local terms energy: -109.262095 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -26.146 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: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -350.471448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.471448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.471448 (E_RNA) where: Base-Base interactions energy: -241.812 where: short stacking energy: -79.282 Base-Backbone interact. energy: -1.187 local terms energy: -107.472465 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -334.050928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.050928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.050928 (E_RNA) where: Base-Base interactions energy: -241.151 where: short stacking energy: -93.389 Base-Backbone interact. energy: -0.171 local terms energy: -92.729113 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -296.467603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.467603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.467603 (E_RNA) where: Base-Base interactions energy: -203.922 where: short stacking energy: -83.316 Base-Backbone interact. energy: -1.115 local terms energy: -91.430560 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -300.143862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.143862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.143862 (E_RNA) where: Base-Base interactions energy: -205.541 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.096 local terms energy: -94.506770 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -21.164 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: 354 Temperature: 1.250000 Total energy: -189.874122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.874122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.874122 (E_RNA) where: Base-Base interactions energy: -114.117 where: short stacking energy: -57.159 Base-Backbone interact. energy: -0.615 local terms energy: -75.142290 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -151.863945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.863945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.863945 (E_RNA) where: Base-Base interactions energy: -95.210 where: short stacking energy: -47.758 Base-Backbone interact. energy: -0.178 local terms energy: -56.475613 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -116.835060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.835060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.835060 (E_RNA) where: Base-Base interactions energy: -52.472 where: short stacking energy: -27.170 Base-Backbone interact. energy: -0.182 local terms energy: -64.181455 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: 2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -369.264454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.264454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.264454 (E_RNA) where: Base-Base interactions energy: -254.352 where: short stacking energy: -97.198 Base-Backbone interact. energy: -1.801 local terms energy: -113.111762 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -372.212032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.212032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.212032 (E_RNA) where: Base-Base interactions energy: -256.851 where: short stacking energy: -103.706 Base-Backbone interact. energy: -0.154 local terms energy: -115.207618 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -349.810636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.810636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.810636 (E_RNA) where: Base-Base interactions energy: -242.287 where: short stacking energy: -94.159 Base-Backbone interact. energy: -1.085 local terms energy: -106.439135 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -347.846697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.846697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.846697 (E_RNA) where: Base-Base interactions energy: -239.387 where: short stacking energy: -93.228 Base-Backbone interact. energy: -0.878 local terms energy: -107.581995 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -354.285366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.285366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.285366 (E_RNA) where: Base-Base interactions energy: -253.020 where: short stacking energy: -97.062 Base-Backbone interact. energy: -0.984 local terms energy: -100.281478 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -26.284 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -307.570788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.570788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.570788 (E_RNA) where: Base-Base interactions energy: -213.396 where: short stacking energy: -90.773 Base-Backbone interact. energy: -0.707 local terms energy: -93.467898 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -20.809 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -282.781025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.781025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.781025 (E_RNA) where: Base-Base interactions energy: -183.666 where: short stacking energy: -89.172 Base-Backbone interact. energy: -0.409 local terms energy: -98.705904 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -203.898442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.898442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.898442 (E_RNA) where: Base-Base interactions energy: -112.009 where: short stacking energy: -64.892 Base-Backbone interact. energy: -0.036 local terms energy: -91.853148 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -14.580 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -137.099489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.099489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.099489 (E_RNA) where: Base-Base interactions energy: -50.221 where: short stacking energy: -50.221 Base-Backbone interact. energy: -0.079 local terms energy: -86.799455 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -147.971133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.971133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.971133 (E_RNA) where: Base-Base interactions energy: -69.258 where: short stacking energy: -44.981 Base-Backbone interact. energy: -0.225 local terms energy: -78.488339 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -6.581 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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -372.594807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.594807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.594807 (E_RNA) where: Base-Base interactions energy: -262.124 where: short stacking energy: -110.236 Base-Backbone interact. energy: 2.995 local terms energy: -113.466132 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -31.211 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: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -365.364482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.364482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.364482 (E_RNA) where: Base-Base interactions energy: -256.018 where: short stacking energy: -102.882 Base-Backbone interact. energy: -1.320 local terms energy: -108.026371 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -21.180 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -346.862447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.862447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.862447 (E_RNA) where: Base-Base interactions energy: -231.776 where: short stacking energy: -95.136 Base-Backbone interact. energy: -0.195 local terms energy: -114.891582 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -349.539953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.539953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.539953 (E_RNA) where: Base-Base interactions energy: -238.015 where: short stacking energy: -96.282 Base-Backbone interact. energy: 0.952 local terms energy: -112.477300 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -322.543813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.543813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.543813 (E_RNA) where: Base-Base interactions energy: -214.318 where: short stacking energy: -90.609 Base-Backbone interact. energy: -2.109 local terms energy: -106.117390 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -342.584528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.584528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.584528 (E_RNA) where: Base-Base interactions energy: -235.931 where: short stacking energy: -84.992 Base-Backbone interact. energy: -0.446 local terms energy: -106.207410 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -25.681 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: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -298.353893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.353893 (E_RNA) where: Base-Base interactions energy: -202.169 where: short stacking energy: -80.573 Base-Backbone interact. energy: 6.013 local terms energy: -102.197781 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -18.755 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: 356 Temperature: 1.250000 Total energy: -202.297959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.297959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.297959 (E_RNA) where: Base-Base interactions energy: -115.191 where: short stacking energy: -68.924 Base-Backbone interact. energy: -0.045 local terms energy: -87.062129 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -123.975760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.975760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.975760 (E_RNA) where: Base-Base interactions energy: -58.455 where: short stacking energy: -24.593 Base-Backbone interact. energy: 1.504 local terms energy: -67.024199 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: 3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -108.371333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.371333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.371333 (E_RNA) where: Base-Base interactions energy: -51.405 where: short stacking energy: -40.873 Base-Backbone interact. energy: 0.262 local terms energy: -57.227821 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -369.799686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.799686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.799686 (E_RNA) where: Base-Base interactions energy: -256.754 where: short stacking energy: -105.024 Base-Backbone interact. energy: -0.375 local terms energy: -112.670903 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -364.115460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.115460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.115460 (E_RNA) where: Base-Base interactions energy: -248.795 where: short stacking energy: -100.221 Base-Backbone interact. energy: -0.144 local terms energy: -115.177099 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.479 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: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -360.477321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.477321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.477321 (E_RNA) where: Base-Base interactions energy: -252.170 where: short stacking energy: -96.394 Base-Backbone interact. energy: -0.278 local terms energy: -108.029720 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -343.206638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.206638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.206638 (E_RNA) where: Base-Base interactions energy: -238.996 where: short stacking energy: -90.325 Base-Backbone interact. energy: -0.312 local terms energy: -103.899145 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -329.398581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.398581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.398581 (E_RNA) where: Base-Base interactions energy: -216.447 where: short stacking energy: -103.107 Base-Backbone interact. energy: -0.343 local terms energy: -112.609107 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -344.640966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.640966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.640966 (E_RNA) where: Base-Base interactions energy: -250.441 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.465 local terms energy: -93.734902 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -318.647346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.647346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.647346 (E_RNA) where: Base-Base interactions energy: -217.754 where: short stacking energy: -92.816 Base-Backbone interact. energy: -0.866 local terms energy: -100.027535 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -199.601883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.601883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.601883 (E_RNA) where: Base-Base interactions energy: -122.642 where: short stacking energy: -59.401 Base-Backbone interact. energy: -0.304 local terms energy: -76.656583 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -131.474944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.474944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.474944 (E_RNA) where: Base-Base interactions energy: -62.936 where: short stacking energy: -45.420 Base-Backbone interact. energy: 1.020 local terms energy: -69.558746 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -122.887380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.887380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.887380 (E_RNA) where: Base-Base interactions energy: -51.570 where: short stacking energy: -31.267 Base-Backbone interact. energy: -0.233 local terms energy: -71.084051 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -377.008751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.008751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.008751 (E_RNA) where: Base-Base interactions energy: -256.540 where: short stacking energy: -106.863 Base-Backbone interact. energy: -0.280 local terms energy: -120.188638 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -367.482639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.482639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.482639 (E_RNA) where: Base-Base interactions energy: -248.107 where: short stacking energy: -103.446 Base-Backbone interact. energy: -0.484 local terms energy: -118.891303 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -26.393 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: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -352.677802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.677802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.677802 (E_RNA) where: Base-Base interactions energy: -241.860 where: short stacking energy: -92.717 Base-Backbone interact. energy: -0.335 local terms energy: -110.482309 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -23.887 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: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -350.743583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.743583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.743583 (E_RNA) where: Base-Base interactions energy: -235.963 where: short stacking energy: -92.867 Base-Backbone interact. energy: -0.230 local terms energy: -114.550540 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -328.535069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.535069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.535069 (E_RNA) where: Base-Base interactions energy: -209.950 where: short stacking energy: -93.201 Base-Backbone interact. energy: -0.028 local terms energy: -118.557306 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.076 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: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -336.988921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.988921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.988921 (E_RNA) where: Base-Base interactions energy: -238.167 where: short stacking energy: -84.858 Base-Backbone interact. energy: -0.954 local terms energy: -97.867888 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -22.841 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: 358 Temperature: 1.200000 Total energy: -299.858330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.858330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.858330 (E_RNA) where: Base-Base interactions energy: -212.024 where: short stacking energy: -86.454 Base-Backbone interact. energy: 1.845 local terms energy: -89.679653 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -18.586 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -206.969691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.969691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.969691 (E_RNA) where: Base-Base interactions energy: -139.061 where: short stacking energy: -74.174 Base-Backbone interact. energy: -0.121 local terms energy: -67.786780 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -4.742 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -158.114095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.114095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.114095 (E_RNA) where: Base-Base interactions energy: -77.153 where: short stacking energy: -59.785 Base-Backbone interact. energy: 0.183 local terms energy: -81.144361 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -10.104 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: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -117.975070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.975070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.975070 (E_RNA) where: Base-Base interactions energy: -48.773 where: short stacking energy: -48.515 Base-Backbone interact. energy: 0.112 local terms energy: -69.313712 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -8.427 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: 359 Temperature: 0.900000 Total energy: -361.393464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.393464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.393464 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -102.643 Base-Backbone interact. energy: -1.393 local terms energy: -110.774430 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -368.314859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.314859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.314859 (E_RNA) where: Base-Base interactions energy: -258.462 where: short stacking energy: -100.612 Base-Backbone interact. energy: -0.292 local terms energy: -109.561714 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -28.187 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: 359 Temperature: 1.000000 Total energy: -358.031871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.031871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.031871 (E_RNA) where: Base-Base interactions energy: -245.249 where: short stacking energy: -91.709 Base-Backbone interact. energy: -0.868 local terms energy: -111.914843 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -333.958760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.958760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.958760 (E_RNA) where: Base-Base interactions energy: -220.593 where: short stacking energy: -92.104 Base-Backbone interact. energy: -0.766 local terms energy: -112.600019 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -26.030 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -340.562180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.562180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.562180 (E_RNA) where: Base-Base interactions energy: -232.061 where: short stacking energy: -91.880 Base-Backbone interact. energy: -0.672 local terms energy: -107.829096 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -345.218067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.218067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.218067 (E_RNA) where: Base-Base interactions energy: -242.985 where: short stacking energy: -93.180 Base-Backbone interact. energy: 2.164 local terms energy: -104.396683 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -309.237744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.237744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.237744 (E_RNA) where: Base-Base interactions energy: -214.976 where: short stacking energy: -95.306 Base-Backbone interact. energy: -0.949 local terms energy: -93.312579 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -167.228139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.228139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.228139 (E_RNA) where: Base-Base interactions energy: -87.221 where: short stacking energy: -57.137 Base-Backbone interact. energy: -0.167 local terms energy: -79.839918 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -13.543 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: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -193.031719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.031719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.031719 (E_RNA) where: Base-Base interactions energy: -113.041 where: short stacking energy: -71.996 Base-Backbone interact. energy: -0.361 local terms energy: -79.628977 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -11.317 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: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -121.074500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.074500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.074500 (E_RNA) where: Base-Base interactions energy: -49.387 where: short stacking energy: -27.179 Base-Backbone interact. energy: -0.282 local terms energy: -71.405186 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -367.842367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.842367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.842367 (E_RNA) where: Base-Base interactions energy: -255.230 where: short stacking energy: -99.366 Base-Backbone interact. energy: -0.340 local terms energy: -112.271735 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -27.192 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -363.485904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.485904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.485904 (E_RNA) where: Base-Base interactions energy: -256.242 where: short stacking energy: -102.114 Base-Backbone interact. energy: -0.275 local terms energy: -106.969029 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -336.824382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.824382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.824382 (E_RNA) where: Base-Base interactions energy: -229.550 where: short stacking energy: -87.995 Base-Backbone interact. energy: 0.161 local terms energy: -107.435353 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -352.545867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.545867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.545867 (E_RNA) where: Base-Base interactions energy: -240.006 where: short stacking energy: -93.073 Base-Backbone interact. energy: -0.152 local terms energy: -112.387403 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -340.877229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.877229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.877229 (E_RNA) where: Base-Base interactions energy: -234.978 where: short stacking energy: -94.290 Base-Backbone interact. energy: -0.796 local terms energy: -105.103580 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -28.699 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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -339.769924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.769924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.769924 (E_RNA) where: Base-Base interactions energy: -231.503 where: short stacking energy: -90.706 Base-Backbone interact. energy: -0.593 local terms energy: -107.674457 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -311.404386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.404386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.404386 (E_RNA) where: Base-Base interactions energy: -216.741 where: short stacking energy: -88.402 Base-Backbone interact. energy: -0.761 local terms energy: -93.903078 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -122.646155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.646155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.646155 (E_RNA) where: Base-Base interactions energy: -46.553 where: short stacking energy: -44.657 Base-Backbone interact. energy: -0.371 local terms energy: -75.722945 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -177.105936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.105936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.105936 (E_RNA) where: Base-Base interactions energy: -102.946 where: short stacking energy: -52.028 Base-Backbone interact. energy: -0.589 local terms energy: -73.570584 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -112.654099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.654099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.654099 (E_RNA) where: Base-Base interactions energy: -49.024 where: short stacking energy: -24.295 Base-Backbone interact. energy: 1.090 local terms energy: -64.720585 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: 2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -367.777574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.777574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.777574 (E_RNA) where: Base-Base interactions energy: -255.931 where: short stacking energy: -103.131 Base-Backbone interact. energy: -1.130 local terms energy: -110.715744 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -26.302 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -368.881387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.881387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.881387 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -100.748 Base-Backbone interact. energy: -0.030 local terms energy: -106.539734 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -326.533451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.533451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.533451 (E_RNA) where: Base-Base interactions energy: -229.298 where: short stacking energy: -90.064 Base-Backbone interact. energy: -0.251 local terms energy: -96.984978 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -19.356 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -358.052720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.052720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.052720 (E_RNA) where: Base-Base interactions energy: -243.107 where: short stacking energy: -100.736 Base-Backbone interact. energy: -0.356 local terms energy: -114.589869 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -344.904099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.904099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.904099 (E_RNA) where: Base-Base interactions energy: -234.961 where: short stacking energy: -85.221 Base-Backbone interact. energy: -0.313 local terms energy: -109.630680 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -326.808861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.808861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.808861 (E_RNA) where: Base-Base interactions energy: -232.244 where: short stacking energy: -86.782 Base-Backbone interact. energy: -0.133 local terms energy: -94.431600 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -326.727856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.727856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.727856 (E_RNA) where: Base-Base interactions energy: -225.010 where: short stacking energy: -85.581 Base-Backbone interact. energy: -0.734 local terms energy: -100.983699 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -218.702993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.702993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.702993 (E_RNA) where: Base-Base interactions energy: -130.675 where: short stacking energy: -61.969 Base-Backbone interact. energy: 2.313 local terms energy: -90.340298 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -13.904 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: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -123.554036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.554036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.554036 (E_RNA) where: Base-Base interactions energy: -44.162 where: short stacking energy: -43.578 Base-Backbone interact. energy: 1.669 local terms energy: -81.061764 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -9.343 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -126.654584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.654584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.654584 (E_RNA) where: Base-Base interactions energy: -62.821 where: short stacking energy: -54.075 Base-Backbone interact. energy: -0.489 local terms energy: -63.343823 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -379.566100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.566100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.566100 (E_RNA) where: Base-Base interactions energy: -262.864 where: short stacking energy: -100.266 Base-Backbone interact. energy: -2.243 local terms energy: -114.459561 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -352.877082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.877082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.877082 (E_RNA) where: Base-Base interactions energy: -250.807 where: short stacking energy: -105.956 Base-Backbone interact. energy: 0.318 local terms energy: -102.388276 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -357.339372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.339372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.339372 (E_RNA) where: Base-Base interactions energy: -251.672 where: short stacking energy: -92.721 Base-Backbone interact. energy: -0.610 local terms energy: -105.057190 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -24.829 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: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -346.966110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.966110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.966110 (E_RNA) where: Base-Base interactions energy: -231.987 where: short stacking energy: -106.543 Base-Backbone interact. energy: -0.023 local terms energy: -114.956964 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -320.729538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.729538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.729538 (E_RNA) where: Base-Base interactions energy: -207.963 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.466 local terms energy: -112.300142 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -320.012009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.012009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.012009 (E_RNA) where: Base-Base interactions energy: -229.665 where: short stacking energy: -91.846 Base-Backbone interact. energy: -0.201 local terms energy: -90.146483 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -313.775167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.775167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.775167 (E_RNA) where: Base-Base interactions energy: -208.911 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.798 local terms energy: -104.065490 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -234.068189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.068189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.068189 (E_RNA) where: Base-Base interactions energy: -151.659 where: short stacking energy: -61.804 Base-Backbone interact. energy: -0.311 local terms energy: -82.097841 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -16.334 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -115.010002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.010002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.010002 (E_RNA) where: Base-Base interactions energy: -43.545 where: short stacking energy: -35.270 Base-Backbone interact. energy: -0.219 local terms energy: -71.245856 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -1.489 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -112.664146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.664146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.664146 (E_RNA) where: Base-Base interactions energy: -37.404 where: short stacking energy: -26.879 Base-Backbone interact. energy: -0.685 local terms energy: -74.574876 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: 3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -371.114767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.114767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.114767 (E_RNA) where: Base-Base interactions energy: -261.571 where: short stacking energy: -99.237 Base-Backbone interact. energy: -1.042 local terms energy: -108.501977 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -367.534887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.534887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.534887 (E_RNA) where: Base-Base interactions energy: -261.967 where: short stacking energy: -101.480 Base-Backbone interact. energy: 0.864 local terms energy: -106.431324 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -340.952089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.952089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.952089 (E_RNA) where: Base-Base interactions energy: -237.761 where: short stacking energy: -89.635 Base-Backbone interact. energy: -0.171 local terms energy: -103.020246 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -338.882886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.882886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.882886 (E_RNA) where: Base-Base interactions energy: -232.400 where: short stacking energy: -106.141 Base-Backbone interact. energy: -0.008 local terms energy: -106.474968 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -334.509632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.509632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.509632 (E_RNA) where: Base-Base interactions energy: -228.198 where: short stacking energy: -104.365 Base-Backbone interact. energy: -0.168 local terms energy: -106.143984 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -329.376212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.376212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.376212 (E_RNA) where: Base-Base interactions energy: -221.423 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.665 local terms energy: -107.288181 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -23.327 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -303.586688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.586688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.586688 (E_RNA) where: Base-Base interactions energy: -201.650 where: short stacking energy: -84.053 Base-Backbone interact. energy: 0.690 local terms energy: -102.626360 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -237.528775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.528775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.528775 (E_RNA) where: Base-Base interactions energy: -154.242 where: short stacking energy: -63.980 Base-Backbone interact. energy: 0.229 local terms energy: -83.515856 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -10.549 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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -124.111987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.111987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.111987 (E_RNA) where: Base-Base interactions energy: -48.789 where: short stacking energy: -43.501 Base-Backbone interact. energy: -0.179 local terms energy: -75.143633 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -196.287194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.287194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.287194 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -59.270 Base-Backbone interact. energy: -1.347 local terms energy: -70.661508 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -375.868854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.868854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.868854 (E_RNA) where: Base-Base interactions energy: -268.942 where: short stacking energy: -102.226 Base-Backbone interact. energy: 0.760 local terms energy: -107.686550 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -18.833 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: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -364.905766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.905766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.905766 (E_RNA) where: Base-Base interactions energy: -256.120 where: short stacking energy: -96.268 Base-Backbone interact. energy: 1.876 local terms energy: -110.662106 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -342.809444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.809444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.809444 (E_RNA) where: Base-Base interactions energy: -231.812 where: short stacking energy: -107.485 Base-Backbone interact. energy: -0.425 local terms energy: -110.572606 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -336.878137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.878137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.878137 (E_RNA) where: Base-Base interactions energy: -247.703 where: short stacking energy: -92.838 Base-Backbone interact. energy: -0.634 local terms energy: -88.540781 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -344.290405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.290405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.290405 (E_RNA) where: Base-Base interactions energy: -239.878 where: short stacking energy: -88.388 Base-Backbone interact. energy: 0.482 local terms energy: -104.894266 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -312.188858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.188858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.188858 (E_RNA) where: Base-Base interactions energy: -213.288 where: short stacking energy: -87.608 Base-Backbone interact. energy: -0.927 local terms energy: -97.973676 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -252.475493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.475493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.475493 (E_RNA) where: Base-Base interactions energy: -164.637 where: short stacking energy: -64.108 Base-Backbone interact. energy: -1.332 local terms energy: -86.506716 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -292.177150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.177150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.177150 (E_RNA) where: Base-Base interactions energy: -213.154 where: short stacking energy: -76.833 Base-Backbone interact. energy: 2.530 local terms energy: -81.552333 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -169.942982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.942982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.942982 (E_RNA) where: Base-Base interactions energy: -103.781 where: short stacking energy: -47.158 Base-Backbone interact. energy: 0.307 local terms energy: -66.469177 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -109.213093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.213093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.213093 (E_RNA) where: Base-Base interactions energy: -42.840 where: short stacking energy: -42.571 Base-Backbone interact. energy: -0.059 local terms energy: -66.313672 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -367.316850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.316850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.316850 (E_RNA) where: Base-Base interactions energy: -251.629 where: short stacking energy: -100.458 Base-Backbone interact. energy: -1.262 local terms energy: -114.426620 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -369.884081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.884081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.884081 (E_RNA) where: Base-Base interactions energy: -261.993 where: short stacking energy: -103.326 Base-Backbone interact. energy: 0.090 local terms energy: -107.981226 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -344.099511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.099511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.099511 (E_RNA) where: Base-Base interactions energy: -225.865 where: short stacking energy: -104.574 Base-Backbone interact. energy: 0.204 local terms energy: -118.438004 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -14.954 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: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -358.294005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.294005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.294005 (E_RNA) where: Base-Base interactions energy: -245.081 where: short stacking energy: -96.230 Base-Backbone interact. energy: -0.716 local terms energy: -112.497248 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -340.774128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.774128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.774128 (E_RNA) where: Base-Base interactions energy: -238.027 where: short stacking energy: -86.536 Base-Backbone interact. energy: -0.235 local terms energy: -102.512187 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -307.556423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.556423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.556423 (E_RNA) where: Base-Base interactions energy: -206.143 where: short stacking energy: -92.005 Base-Backbone interact. energy: -0.385 local terms energy: -101.028554 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -258.793379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.793379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.793379 (E_RNA) where: Base-Base interactions energy: -165.477 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.538 local terms energy: -92.777817 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -11.328 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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -308.811703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.811703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.811703 (E_RNA) where: Base-Base interactions energy: -211.670 where: short stacking energy: -73.492 Base-Backbone interact. energy: -1.205 local terms energy: -95.935711 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -174.317382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.317382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.317382 (E_RNA) where: Base-Base interactions energy: -101.277 where: short stacking energy: -70.446 Base-Backbone interact. energy: -1.031 local terms energy: -72.009230 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -117.459385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.459385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.459385 (E_RNA) where: Base-Base interactions energy: -52.549 where: short stacking energy: -52.241 Base-Backbone interact. energy: -0.441 local terms energy: -64.469485 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -369.089585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.089585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.089585 (E_RNA) where: Base-Base interactions energy: -260.358 where: short stacking energy: -102.134 Base-Backbone interact. energy: 0.709 local terms energy: -109.440656 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -364.964342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.964342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.964342 (E_RNA) where: Base-Base interactions energy: -257.980 where: short stacking energy: -94.988 Base-Backbone interact. energy: -0.372 local terms energy: -106.612286 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -363.554735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.554735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.554735 (E_RNA) where: Base-Base interactions energy: -244.654 where: short stacking energy: -94.780 Base-Backbone interact. energy: -0.500 local terms energy: -118.401023 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -339.261464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.261464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.261464 (E_RNA) where: Base-Base interactions energy: -224.628 where: short stacking energy: -98.871 Base-Backbone interact. energy: 0.723 local terms energy: -115.355870 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -31.214 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: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -329.767220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.767220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.767220 (E_RNA) where: Base-Base interactions energy: -218.327 where: short stacking energy: -98.476 Base-Backbone interact. energy: 1.883 local terms energy: -113.322868 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -26.364 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: 366 Temperature: 1.150000 Total energy: -329.619771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.619771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.619771 (E_RNA) where: Base-Base interactions energy: -230.796 where: short stacking energy: -86.152 Base-Backbone interact. energy: -0.045 local terms energy: -98.779326 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -324.044255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.044255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.044255 (E_RNA) where: Base-Base interactions energy: -233.831 where: short stacking energy: -87.565 Base-Backbone interact. energy: -0.408 local terms energy: -89.805277 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -17.324 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: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -214.992638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.992638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.992638 (E_RNA) where: Base-Base interactions energy: -139.547 where: short stacking energy: -62.542 Base-Backbone interact. energy: -0.401 local terms energy: -75.044057 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -13.599 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: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -167.737766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.737766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.737766 (E_RNA) where: Base-Base interactions energy: -96.727 where: short stacking energy: -39.675 Base-Backbone interact. energy: -0.316 local terms energy: -70.693958 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: 1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -176.651930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.651930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.651930 (E_RNA) where: Base-Base interactions energy: -110.550 where: short stacking energy: -61.797 Base-Backbone interact. energy: -0.156 local terms energy: -65.946401 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -374.978642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.978642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.978642 (E_RNA) where: Base-Base interactions energy: -263.991 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.444 local terms energy: -110.543044 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -13.912 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: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -377.219142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.219142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.219142 (E_RNA) where: Base-Base interactions energy: -257.399 where: short stacking energy: -100.622 Base-Backbone interact. energy: -0.339 local terms energy: -119.481308 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -351.318552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.318552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.318552 (E_RNA) where: Base-Base interactions energy: -239.661 where: short stacking energy: -89.946 Base-Backbone interact. energy: -0.296 local terms energy: -111.361651 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -351.637362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.637362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.637362 (E_RNA) where: Base-Base interactions energy: -239.834 where: short stacking energy: -115.061 Base-Backbone interact. energy: -0.218 local terms energy: -111.585840 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -327.019334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.019334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.019334 (E_RNA) where: Base-Base interactions energy: -228.543 where: short stacking energy: -97.500 Base-Backbone interact. energy: -0.370 local terms energy: -98.105594 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -323.951960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.951960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.951960 (E_RNA) where: Base-Base interactions energy: -235.131 where: short stacking energy: -95.760 Base-Backbone interact. energy: -0.181 local terms energy: -88.640575 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -330.543128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.543128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.543128 (E_RNA) where: Base-Base interactions energy: -234.450 where: short stacking energy: -90.591 Base-Backbone interact. energy: -0.401 local terms energy: -95.691848 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -21.698 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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -238.391305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.391305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.391305 (E_RNA) where: Base-Base interactions energy: -157.147 where: short stacking energy: -63.141 Base-Backbone interact. energy: -0.342 local terms energy: -80.902174 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -168.547700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.547700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.547700 (E_RNA) where: Base-Base interactions energy: -98.498 where: short stacking energy: -53.916 Base-Backbone interact. energy: 0.771 local terms energy: -70.820855 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -112.476155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.476155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.476155 (E_RNA) where: Base-Base interactions energy: -45.296 where: short stacking energy: -46.561 Base-Backbone interact. energy: 2.654 local terms energy: -69.833850 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -375.108181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.108181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.108181 (E_RNA) where: Base-Base interactions energy: -271.371 where: short stacking energy: -92.049 Base-Backbone interact. energy: -0.390 local terms energy: -103.347250 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -365.918613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.918613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.918613 (E_RNA) where: Base-Base interactions energy: -259.362 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.288 local terms energy: -106.268789 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -341.330492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.330492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.330492 (E_RNA) where: Base-Base interactions energy: -228.669 where: short stacking energy: -101.262 Base-Backbone interact. energy: -0.146 local terms energy: -112.515448 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -25.699 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: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -343.535769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.535769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.535769 (E_RNA) where: Base-Base interactions energy: -232.997 where: short stacking energy: -90.141 Base-Backbone interact. energy: -0.270 local terms energy: -110.268749 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -348.263572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.263572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.263572 (E_RNA) where: Base-Base interactions energy: -241.064 where: short stacking energy: -95.889 Base-Backbone interact. energy: -0.735 local terms energy: -106.464131 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -300.022761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.022761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.022761 (E_RNA) where: Base-Base interactions energy: -205.952 where: short stacking energy: -95.743 Base-Backbone interact. energy: -1.132 local terms energy: -92.939334 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -341.152967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.152967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.152967 (E_RNA) where: Base-Base interactions energy: -237.287 where: short stacking energy: -91.279 Base-Backbone interact. energy: -1.053 local terms energy: -102.813789 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -264.180398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.180398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.180398 (E_RNA) where: Base-Base interactions energy: -166.332 where: short stacking energy: -76.692 Base-Backbone interact. energy: -0.340 local terms energy: -97.507920 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -20.101 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: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -123.871193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.871193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.871193 (E_RNA) where: Base-Base interactions energy: -49.003 where: short stacking energy: -40.558 Base-Backbone interact. energy: -0.669 local terms energy: -74.199002 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -157.508781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.508781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.508781 (E_RNA) where: Base-Base interactions energy: -96.653 where: short stacking energy: -42.038 Base-Backbone interact. energy: -1.869 local terms energy: -58.986974 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -1.907 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -377.509882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.509882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.509882 (E_RNA) where: Base-Base interactions energy: -267.937 where: short stacking energy: -104.667 Base-Backbone interact. energy: 2.357 local terms energy: -111.929673 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -377.118536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.118536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.118536 (E_RNA) where: Base-Base interactions energy: -263.745 where: short stacking energy: -93.182 Base-Backbone interact. energy: -0.424 local terms energy: -112.949101 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -351.169715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.169715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.169715 (E_RNA) where: Base-Base interactions energy: -231.924 where: short stacking energy: -107.304 Base-Backbone interact. energy: -0.123 local terms energy: -119.122554 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -32.758 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -346.194561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.194561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.194561 (E_RNA) where: Base-Base interactions energy: -243.312 where: short stacking energy: -93.493 Base-Backbone interact. energy: -0.195 local terms energy: -102.687076 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -340.688571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.688571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.688571 (E_RNA) where: Base-Base interactions energy: -239.993 where: short stacking energy: -91.489 Base-Backbone interact. energy: -0.142 local terms energy: -100.553440 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -325.251842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.251842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.251842 (E_RNA) where: Base-Base interactions energy: -215.900 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.067 local terms energy: -109.284427 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -24.332 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: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -304.576460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.576460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.576460 (E_RNA) where: Base-Base interactions energy: -209.605 where: short stacking energy: -92.155 Base-Backbone interact. energy: -0.311 local terms energy: -94.659918 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -22.307 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -240.012123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.012123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.012123 (E_RNA) where: Base-Base interactions energy: -157.575 where: short stacking energy: -63.935 Base-Backbone interact. energy: -0.097 local terms energy: -82.340823 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -10.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -121.120336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.120336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.120336 (E_RNA) where: Base-Base interactions energy: -57.799 where: short stacking energy: -46.035 Base-Backbone interact. energy: -0.005 local terms energy: -63.316821 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -141.464950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.464950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.464950 (E_RNA) where: Base-Base interactions energy: -70.557 where: short stacking energy: -39.643 Base-Backbone interact. energy: 0.464 local terms energy: -71.371974 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -367.836884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.836884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.836884 (E_RNA) where: Base-Base interactions energy: -261.340 where: short stacking energy: -100.320 Base-Backbone interact. energy: -0.413 local terms energy: -106.084281 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -25.578 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: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -371.173921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.173921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.173921 (E_RNA) where: Base-Base interactions energy: -256.484 where: short stacking energy: -92.903 Base-Backbone interact. energy: -0.836 local terms energy: -113.854139 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -357.328322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.328322 (E_RNA) where: Base-Base interactions energy: -242.551 where: short stacking energy: -116.728 Base-Backbone interact. energy: 0.059 local terms energy: -114.836550 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -360.120035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.120035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.120035 (E_RNA) where: Base-Base interactions energy: -246.597 where: short stacking energy: -102.229 Base-Backbone interact. energy: -0.588 local terms energy: -112.935064 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -330.565867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.565867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.565867 (E_RNA) where: Base-Base interactions energy: -219.603 where: short stacking energy: -89.845 Base-Backbone interact. energy: -0.296 local terms energy: -110.666993 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -22.825 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -335.328440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.328440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.328440 (E_RNA) where: Base-Base interactions energy: -239.615 where: short stacking energy: -90.026 Base-Backbone interact. energy: -0.106 local terms energy: -95.607217 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -270.297811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.297811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.297811 (E_RNA) where: Base-Base interactions energy: -168.298 where: short stacking energy: -71.338 Base-Backbone interact. energy: -1.422 local terms energy: -100.577986 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -300.839950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.839950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.839950 (E_RNA) where: Base-Base interactions energy: -210.388 where: short stacking energy: -87.978 Base-Backbone interact. energy: -0.056 local terms energy: -90.396572 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -126.961077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.961077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.961077 (E_RNA) where: Base-Base interactions energy: -71.903 where: short stacking energy: -31.364 Base-Backbone interact. energy: -0.840 local terms energy: -54.218882 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -9.704 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -12.245 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: 370 Temperature: 1.350000 Total energy: -112.372872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.372872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.372872 (E_RNA) where: Base-Base interactions energy: -43.509 where: short stacking energy: -29.111 Base-Backbone interact. energy: -0.422 local terms energy: -68.442172 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -374.683064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.683064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.683064 (E_RNA) where: Base-Base interactions energy: -262.816 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.359 local terms energy: -111.508409 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -25.967 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -353.562262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.562262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.562262 (E_RNA) where: Base-Base interactions energy: -242.485 where: short stacking energy: -111.636 Base-Backbone interact. energy: -0.041 local terms energy: -111.035869 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -370.613223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.613223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.613223 (E_RNA) where: Base-Base interactions energy: -265.201 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.685 local terms energy: -104.727306 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -340.454254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.454254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.454254 (E_RNA) where: Base-Base interactions energy: -231.217 where: short stacking energy: -82.488 Base-Backbone interact. energy: -0.253 local terms energy: -108.984342 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -335.646702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.646702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.646702 (E_RNA) where: Base-Base interactions energy: -234.800 where: short stacking energy: -99.385 Base-Backbone interact. energy: -1.084 local terms energy: -99.763129 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -26.364 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: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -283.746213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.746213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.746213 (E_RNA) where: Base-Base interactions energy: -186.512 where: short stacking energy: -81.604 Base-Backbone interact. energy: -0.741 local terms energy: -96.492935 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -307.197996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.197996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.197996 (E_RNA) where: Base-Base interactions energy: -209.642 where: short stacking energy: -80.215 Base-Backbone interact. energy: -0.294 local terms energy: -97.261975 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -297.496578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.496578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.496578 (E_RNA) where: Base-Base interactions energy: -193.466 where: short stacking energy: -91.304 Base-Backbone interact. energy: -0.921 local terms energy: -103.108716 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -15.871 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: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -127.492898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.492898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.492898 (E_RNA) where: Base-Base interactions energy: -55.073 where: short stacking energy: -28.534 Base-Backbone interact. energy: -0.414 local terms energy: -72.005993 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -112.437010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.437010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.437010 (E_RNA) where: Base-Base interactions energy: -47.809 where: short stacking energy: -24.202 Base-Backbone interact. energy: -0.713 local terms energy: -63.914760 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: 2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -376.340940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.340940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.340940 (E_RNA) where: Base-Base interactions energy: -260.208 where: short stacking energy: -101.526 Base-Backbone interact. energy: -0.352 local terms energy: -115.780738 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -25.687 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: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -350.030599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.030599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.030599 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -104.909 Base-Backbone interact. energy: 1.350 local terms energy: -111.141932 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -349.931676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.931676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.931676 (E_RNA) where: Base-Base interactions energy: -238.269 where: short stacking energy: -97.100 Base-Backbone interact. energy: 0.149 local terms energy: -111.811047 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -364.936470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.936470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.936470 (E_RNA) where: Base-Base interactions energy: -251.899 where: short stacking energy: -90.361 Base-Backbone interact. energy: 0.007 local terms energy: -113.044684 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -338.065258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.065258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.065258 (E_RNA) where: Base-Base interactions energy: -229.308 where: short stacking energy: -90.888 Base-Backbone interact. energy: -0.101 local terms energy: -108.656182 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -280.088453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.088453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.088453 (E_RNA) where: Base-Base interactions energy: -181.532 where: short stacking energy: -88.298 Base-Backbone interact. energy: -0.301 local terms energy: -98.255012 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -18.567 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -297.180233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.180233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.180233 (E_RNA) where: Base-Base interactions energy: -196.902 where: short stacking energy: -89.902 Base-Backbone interact. energy: -0.136 local terms energy: -100.142736 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -290.376625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.376625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.376625 (E_RNA) where: Base-Base interactions energy: -204.425 where: short stacking energy: -83.478 Base-Backbone interact. energy: 0.560 local terms energy: -86.511887 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -18.859 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: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -132.011071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.011071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.011071 (E_RNA) where: Base-Base interactions energy: -56.871 where: short stacking energy: -52.768 Base-Backbone interact. energy: 4.390 local terms energy: -79.530245 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -12.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -115.080455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.080455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.080455 (E_RNA) where: Base-Base interactions energy: -38.249 where: short stacking energy: -37.260 Base-Backbone interact. energy: 0.205 local terms energy: -77.035765 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -383.956616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.956616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.956616 (E_RNA) where: Base-Base interactions energy: -271.457 where: short stacking energy: -100.374 Base-Backbone interact. energy: -0.653 local terms energy: -111.845794 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -357.961736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.961736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.961736 (E_RNA) where: Base-Base interactions energy: -237.562 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.733 local terms energy: -119.667369 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.828 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: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -351.350011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.350011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.350011 (E_RNA) where: Base-Base interactions energy: -238.821 where: short stacking energy: -93.068 Base-Backbone interact. energy: -0.068 local terms energy: -112.460575 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -357.178522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.178522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.178522 (E_RNA) where: Base-Base interactions energy: -252.370 where: short stacking energy: -88.672 Base-Backbone interact. energy: -1.403 local terms energy: -103.405467 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -326.687891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.687891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.687891 (E_RNA) where: Base-Base interactions energy: -241.756 where: short stacking energy: -87.530 Base-Backbone interact. energy: 0.665 local terms energy: -85.596480 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -306.607214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.607214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.607214 (E_RNA) where: Base-Base interactions energy: -203.188 where: short stacking energy: -85.441 Base-Backbone interact. energy: -0.859 local terms energy: -102.559956 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -267.460267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.460267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.460267 (E_RNA) where: Base-Base interactions energy: -176.921 where: short stacking energy: -80.993 Base-Backbone interact. energy: 1.259 local terms energy: -91.798413 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -307.359845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.359845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.359845 (E_RNA) where: Base-Base interactions energy: -214.166 where: short stacking energy: -83.945 Base-Backbone interact. energy: -0.349 local terms energy: -92.845528 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -148.266608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.266608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.266608 (E_RNA) where: Base-Base interactions energy: -67.870 where: short stacking energy: -42.116 Base-Backbone interact. energy: -0.115 local terms energy: -80.281883 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -106.139785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.139785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.139785 (E_RNA) where: Base-Base interactions energy: -53.131 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.469 local terms energy: -52.540237 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -377.529973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.529973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.529973 (E_RNA) where: Base-Base interactions energy: -272.771 where: short stacking energy: -106.446 Base-Backbone interact. energy: -0.397 local terms energy: -104.362124 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -358.710182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.710182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.710182 (E_RNA) where: Base-Base interactions energy: -241.048 where: short stacking energy: -103.735 Base-Backbone interact. energy: -0.689 local terms energy: -116.973000 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -28.574 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -362.364510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.364510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.364510 (E_RNA) where: Base-Base interactions energy: -256.438 where: short stacking energy: -96.061 Base-Backbone interact. energy: -0.394 local terms energy: -105.532252 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -22.146 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -342.788450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.788450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.788450 (E_RNA) where: Base-Base interactions energy: -236.524 where: short stacking energy: -92.282 Base-Backbone interact. energy: -0.073 local terms energy: -106.191393 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -324.382468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.382468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.382468 (E_RNA) where: Base-Base interactions energy: -223.844 where: short stacking energy: -101.340 Base-Backbone interact. energy: -0.900 local terms energy: -99.639160 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -21.748 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -310.866093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.866093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.866093 (E_RNA) where: Base-Base interactions energy: -206.247 where: short stacking energy: -91.296 Base-Backbone interact. energy: -1.247 local terms energy: -103.372219 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -310.633819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.633819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.633819 (E_RNA) where: Base-Base interactions energy: -211.822 where: short stacking energy: -95.624 Base-Backbone interact. energy: -0.185 local terms energy: -98.626981 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -267.453271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.453271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.453271 (E_RNA) where: Base-Base interactions energy: -173.227 where: short stacking energy: -71.166 Base-Backbone interact. energy: -1.676 local terms energy: -92.550364 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -113.380455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.380455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.380455 (E_RNA) where: Base-Base interactions energy: -54.762 where: short stacking energy: -31.365 Base-Backbone interact. energy: 0.188 local terms energy: -58.806545 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: 4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -115.869949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.869949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.869949 (E_RNA) where: Base-Base interactions energy: -37.597 where: short stacking energy: -38.468 Base-Backbone interact. energy: -0.761 local terms energy: -77.511563 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -6.390 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -382.804735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.804735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.804735 (E_RNA) where: Base-Base interactions energy: -266.342 where: short stacking energy: -106.828 Base-Backbone interact. energy: -0.382 local terms energy: -116.080851 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -357.502837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.502837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.502837 (E_RNA) where: Base-Base interactions energy: -230.991 where: short stacking energy: -102.189 Base-Backbone interact. energy: -0.384 local terms energy: -126.127463 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -364.411967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.411967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.411967 (E_RNA) where: Base-Base interactions energy: -258.528 where: short stacking energy: -103.535 Base-Backbone interact. energy: -0.338 local terms energy: -105.546391 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -348.077035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.077035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.077035 (E_RNA) where: Base-Base interactions energy: -253.166 where: short stacking energy: -105.657 Base-Backbone interact. energy: -0.743 local terms energy: -94.168213 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -19.798 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -329.991657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.991657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.991657 (E_RNA) where: Base-Base interactions energy: -217.208 where: short stacking energy: -91.936 Base-Backbone interact. energy: 0.423 local terms energy: -113.206366 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -17.999 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: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -325.790813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.790813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.790813 (E_RNA) where: Base-Base interactions energy: -226.791 where: short stacking energy: -87.590 Base-Backbone interact. energy: -0.506 local terms energy: -98.493684 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -310.033568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.033568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.033568 (E_RNA) where: Base-Base interactions energy: -216.690 where: short stacking energy: -82.250 Base-Backbone interact. energy: 0.077 local terms energy: -93.421093 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -263.025873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.025873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.025873 (E_RNA) where: Base-Base interactions energy: -176.633 where: short stacking energy: -84.395 Base-Backbone interact. energy: -0.249 local terms energy: -86.144762 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -122.511782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.511782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.511782 (E_RNA) where: Base-Base interactions energy: -50.018 where: short stacking energy: -49.281 Base-Backbone interact. energy: -0.212 local terms energy: -72.282432 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -119.699327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.699327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.699327 (E_RNA) where: Base-Base interactions energy: -55.295 where: short stacking energy: -42.687 Base-Backbone interact. energy: 2.467 local terms energy: -66.871078 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: 3.909 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: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -380.020612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.020612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.020612 (E_RNA) where: Base-Base interactions energy: -260.340 where: short stacking energy: -104.815 Base-Backbone interact. energy: -0.346 local terms energy: -119.334778 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -28.387 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: 376 Temperature: 0.950000 Total energy: -351.858736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.858736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.858736 (E_RNA) where: Base-Base interactions energy: -250.402 where: short stacking energy: -104.726 Base-Backbone interact. energy: 0.973 local terms energy: -102.429537 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -361.903715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.903715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.903715 (E_RNA) where: Base-Base interactions energy: -254.700 where: short stacking energy: -97.926 Base-Backbone interact. energy: -0.356 local terms energy: -106.848342 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -352.671770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.671770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.671770 (E_RNA) where: Base-Base interactions energy: -241.068 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.148 local terms energy: -111.456133 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -337.810593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.810593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.810593 (E_RNA) where: Base-Base interactions energy: -227.123 where: short stacking energy: -98.559 Base-Backbone interact. energy: -0.010 local terms energy: -110.677946 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -307.434293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.434293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.434293 (E_RNA) where: Base-Base interactions energy: -204.293 where: short stacking energy: -92.331 Base-Backbone interact. energy: 0.366 local terms energy: -103.507483 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -24.427 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: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -295.360263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.360263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.360263 (E_RNA) where: Base-Base interactions energy: -199.611 where: short stacking energy: -86.881 Base-Backbone interact. energy: -0.327 local terms energy: -95.421681 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -26.196 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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -257.631121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.631121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.631121 (E_RNA) where: Base-Base interactions energy: -177.698 where: short stacking energy: -70.260 Base-Backbone interact. energy: 1.284 local terms energy: -81.217675 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -12.455 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: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -125.496061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.496061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.496061 (E_RNA) where: Base-Base interactions energy: -55.697 where: short stacking energy: -43.741 Base-Backbone interact. energy: 0.155 local terms energy: -69.953685 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -136.647856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.647856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.647856 (E_RNA) where: Base-Base interactions energy: -76.919 where: short stacking energy: -44.750 Base-Backbone interact. energy: 0.009 local terms energy: -59.737870 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -3.735 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -371.933582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.933582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.933582 (E_RNA) where: Base-Base interactions energy: -255.933 where: short stacking energy: -97.981 Base-Backbone interact. energy: -1.073 local terms energy: -114.927370 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -353.588311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.588311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.588311 (E_RNA) where: Base-Base interactions energy: -244.598 where: short stacking energy: -105.306 Base-Backbone interact. energy: 1.322 local terms energy: -110.312145 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -371.446518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.446518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.446518 (E_RNA) where: Base-Base interactions energy: -264.922 where: short stacking energy: -96.706 Base-Backbone interact. energy: 0.100 local terms energy: -106.624303 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -346.622304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.622304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.622304 (E_RNA) where: Base-Base interactions energy: -244.326 where: short stacking energy: -99.741 Base-Backbone interact. energy: -0.179 local terms energy: -102.117097 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -337.322431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.322431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.322431 (E_RNA) where: Base-Base interactions energy: -235.440 where: short stacking energy: -92.711 Base-Backbone interact. energy: -1.019 local terms energy: -100.863342 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -314.680927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.680927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.680927 (E_RNA) where: Base-Base interactions energy: -216.158 where: short stacking energy: -87.852 Base-Backbone interact. energy: -0.117 local terms energy: -98.406205 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -301.729981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.729981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.729981 (E_RNA) where: Base-Base interactions energy: -212.663 where: short stacking energy: -96.773 Base-Backbone interact. energy: -0.309 local terms energy: -88.757727 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -271.887724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.887724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.887724 (E_RNA) where: Base-Base interactions energy: -180.877 where: short stacking energy: -79.100 Base-Backbone interact. energy: -0.413 local terms energy: -90.598058 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -127.054752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.054752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.054752 (E_RNA) where: Base-Base interactions energy: -65.514 where: short stacking energy: -41.065 Base-Backbone interact. energy: -0.551 local terms energy: -60.989242 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: 1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -152.296675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.296675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.296675 (E_RNA) where: Base-Base interactions energy: -75.639 where: short stacking energy: -47.389 Base-Backbone interact. energy: -1.699 local terms energy: -74.958326 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -6.704 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -368.890054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.890054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.890054 (E_RNA) where: Base-Base interactions energy: -252.081 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.373 local terms energy: -116.435494 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -26.916 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: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -348.990932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.990932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.990932 (E_RNA) where: Base-Base interactions energy: -244.363 where: short stacking energy: -98.066 Base-Backbone interact. energy: -0.151 local terms energy: -104.476241 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -22.777 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: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -345.708450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.708450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.708450 (E_RNA) where: Base-Base interactions energy: -239.785 where: short stacking energy: -93.002 Base-Backbone interact. energy: -0.263 local terms energy: -105.661133 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -361.561578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.561578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.561578 (E_RNA) where: Base-Base interactions energy: -251.560 where: short stacking energy: -86.657 Base-Backbone interact. energy: 0.386 local terms energy: -110.388076 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -345.277744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.277744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.277744 (E_RNA) where: Base-Base interactions energy: -236.104 where: short stacking energy: -92.510 Base-Backbone interact. energy: -0.207 local terms energy: -108.966329 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -317.655542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.655542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.655542 (E_RNA) where: Base-Base interactions energy: -221.041 where: short stacking energy: -89.945 Base-Backbone interact. energy: -1.653 local terms energy: -94.962151 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -18.735 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -279.057874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.057874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.057874 (E_RNA) where: Base-Base interactions energy: -189.914 where: short stacking energy: -79.518 Base-Backbone interact. energy: -0.342 local terms energy: -88.802004 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -17.559 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: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -312.553635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.553635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.553635 (E_RNA) where: Base-Base interactions energy: -215.252 where: short stacking energy: -96.006 Base-Backbone interact. energy: -0.169 local terms energy: -97.132542 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -121.798703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.798703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.798703 (E_RNA) where: Base-Base interactions energy: -44.833 where: short stacking energy: -41.362 Base-Backbone interact. energy: -0.373 local terms energy: -76.592703 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -117.458277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.458277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.458277 (E_RNA) where: Base-Base interactions energy: -49.864 where: short stacking energy: -44.313 Base-Backbone interact. energy: -0.164 local terms energy: -67.430307 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -381.086894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.086894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.086894 (E_RNA) where: Base-Base interactions energy: -271.265 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.612 local terms energy: -109.209388 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -26.144 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: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -353.411858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.411858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.411858 (E_RNA) where: Base-Base interactions energy: -243.468 where: short stacking energy: -99.087 Base-Backbone interact. energy: -0.665 local terms energy: -109.278671 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -22.941 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: 379 Temperature: 1.000000 Total energy: -332.208109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.208109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.208109 (E_RNA) where: Base-Base interactions energy: -224.181 where: short stacking energy: -101.226 Base-Backbone interact. energy: -2.063 local terms energy: -105.964900 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -334.900817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.900817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.900817 (E_RNA) where: Base-Base interactions energy: -229.526 where: short stacking energy: -90.849 Base-Backbone interact. energy: -0.194 local terms energy: -105.181283 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -361.931551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.931551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.931551 (E_RNA) where: Base-Base interactions energy: -255.338 where: short stacking energy: -95.784 Base-Backbone interact. energy: -0.787 local terms energy: -105.806323 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -22.725 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -306.612785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.612785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.612785 (E_RNA) where: Base-Base interactions energy: -223.618 where: short stacking energy: -94.462 Base-Backbone interact. energy: 0.027 local terms energy: -83.021609 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -19.347 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: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -279.156027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.156027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.156027 (E_RNA) where: Base-Base interactions energy: -189.556 where: short stacking energy: -84.386 Base-Backbone interact. energy: -1.191 local terms energy: -88.409702 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -301.146956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.146956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.146956 (E_RNA) where: Base-Base interactions energy: -202.500 where: short stacking energy: -89.897 Base-Backbone interact. energy: 0.148 local terms energy: -98.794565 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -128.251067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.251067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.251067 (E_RNA) where: Base-Base interactions energy: -60.942 where: short stacking energy: -41.981 Base-Backbone interact. energy: 0.557 local terms energy: -67.866447 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: 1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -117.263612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.263612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.263612 (E_RNA) where: Base-Base interactions energy: -44.953 where: short stacking energy: -39.887 Base-Backbone interact. energy: 0.855 local terms energy: -73.165832 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -373.645488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.645488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.645488 (E_RNA) where: Base-Base interactions energy: -262.460 where: short stacking energy: -100.940 Base-Backbone interact. energy: -0.436 local terms energy: -110.749299 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -356.562801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.562801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.562801 (E_RNA) where: Base-Base interactions energy: -252.463 where: short stacking energy: -103.041 Base-Backbone interact. energy: -0.467 local terms energy: -103.633332 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -350.228043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.228043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.228043 (E_RNA) where: Base-Base interactions energy: -241.839 where: short stacking energy: -92.696 Base-Backbone interact. energy: -0.600 local terms energy: -107.789185 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -320.250076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.250076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.250076 (E_RNA) where: Base-Base interactions energy: -210.560 where: short stacking energy: -91.616 Base-Backbone interact. energy: -0.228 local terms energy: -109.461955 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -345.878702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.878702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.878702 (E_RNA) where: Base-Base interactions energy: -250.427 where: short stacking energy: -90.030 Base-Backbone interact. energy: -0.046 local terms energy: -95.405821 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -315.598822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.598822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.598822 (E_RNA) where: Base-Base interactions energy: -225.055 where: short stacking energy: -92.524 Base-Backbone interact. energy: -0.305 local terms energy: -90.238370 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -304.648367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.648367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.648367 (E_RNA) where: Base-Base interactions energy: -208.231 where: short stacking energy: -82.550 Base-Backbone interact. energy: -0.182 local terms energy: -96.235313 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -286.344352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.344352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.344352 (E_RNA) where: Base-Base interactions energy: -185.308 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.119 local terms energy: -100.917037 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -24.078 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -120.247941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.247941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.247941 (E_RNA) where: Base-Base interactions energy: -43.702 where: short stacking energy: -44.102 Base-Backbone interact. energy: -0.987 local terms energy: -75.559012 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -107.134623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.134623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.134623 (E_RNA) where: Base-Base interactions energy: -38.108 where: short stacking energy: -36.510 Base-Backbone interact. energy: -0.268 local terms energy: -68.759224 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -382.035953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.035953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.035953 (E_RNA) where: Base-Base interactions energy: -270.545 where: short stacking energy: -102.531 Base-Backbone interact. energy: -0.057 local terms energy: -111.434231 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -19.474 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -351.123986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.123986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.123986 (E_RNA) where: Base-Base interactions energy: -245.794 where: short stacking energy: -108.720 Base-Backbone interact. energy: -1.175 local terms energy: -104.155544 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -349.838021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.838021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.838021 (E_RNA) where: Base-Base interactions energy: -240.572 where: short stacking energy: -107.789 Base-Backbone interact. energy: -1.227 local terms energy: -108.038690 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -358.194585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.194585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.194585 (E_RNA) where: Base-Base interactions energy: -256.784 where: short stacking energy: -96.841 Base-Backbone interact. energy: -1.426 local terms energy: -99.985207 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -322.730680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.730680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.730680 (E_RNA) where: Base-Base interactions energy: -214.233 where: short stacking energy: -101.993 Base-Backbone interact. energy: -0.605 local terms energy: -107.891773 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -314.119088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.119088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.119088 (E_RNA) where: Base-Base interactions energy: -208.042 where: short stacking energy: -85.967 Base-Backbone interact. energy: -0.501 local terms energy: -105.576236 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -324.026201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.026201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.026201 (E_RNA) where: Base-Base interactions energy: -220.922 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.612 local terms energy: -102.492446 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -23.712 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: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -255.943098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.943098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.943098 (E_RNA) where: Base-Base interactions energy: -167.958 where: short stacking energy: -69.568 Base-Backbone interact. energy: -0.221 local terms energy: -87.764111 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -120.880138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.880138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.880138 (E_RNA) where: Base-Base interactions energy: -48.760 where: short stacking energy: -44.952 Base-Backbone interact. energy: -0.398 local terms energy: -71.722264 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -124.249028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.249028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.249028 (E_RNA) where: Base-Base interactions energy: -55.818 where: short stacking energy: -39.169 Base-Backbone interact. energy: -0.268 local terms energy: -68.163432 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -368.494846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.494846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.494846 (E_RNA) where: Base-Base interactions energy: -250.306 where: short stacking energy: -103.590 Base-Backbone interact. energy: -0.211 local terms energy: -117.978696 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -369.795059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.795059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.795059 (E_RNA) where: Base-Base interactions energy: -266.663 where: short stacking energy: -107.321 Base-Backbone interact. energy: -1.271 local terms energy: -101.861817 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -368.739978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.739978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.739978 (E_RNA) where: Base-Base interactions energy: -255.028 where: short stacking energy: -97.564 Base-Backbone interact. energy: 1.100 local terms energy: -114.812247 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -27.763 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: 382 Temperature: 1.050000 Total energy: -339.397244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.397244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.397244 (E_RNA) where: Base-Base interactions energy: -232.793 where: short stacking energy: -84.449 Base-Backbone interact. energy: -0.687 local terms energy: -105.916271 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -323.666352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.666352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.666352 (E_RNA) where: Base-Base interactions energy: -228.102 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.006 local terms energy: -95.558631 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -301.157001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.157001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.157001 (E_RNA) where: Base-Base interactions energy: -199.166 where: short stacking energy: -89.709 Base-Backbone interact. energy: -1.674 local terms energy: -100.317531 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -309.157677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.157677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.157677 (E_RNA) where: Base-Base interactions energy: -207.863 where: short stacking energy: -84.228 Base-Backbone interact. energy: -0.880 local terms energy: -100.413970 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -248.065215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.065215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.065215 (E_RNA) where: Base-Base interactions energy: -161.951 where: short stacking energy: -74.317 Base-Backbone interact. energy: -0.258 local terms energy: -85.856397 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -125.304317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.304317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.304317 (E_RNA) where: Base-Base interactions energy: -51.548 where: short stacking energy: -33.352 Base-Backbone interact. energy: -0.307 local terms energy: -73.449196 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -127.267773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.267773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.267773 (E_RNA) where: Base-Base interactions energy: -42.220 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.359 local terms energy: -84.688740 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -372.126161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.126161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.126161 (E_RNA) where: Base-Base interactions energy: -256.391 where: short stacking energy: -97.929 Base-Backbone interact. energy: -0.360 local terms energy: -115.375045 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -373.146035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.146035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.146035 (E_RNA) where: Base-Base interactions energy: -256.180 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.247 local terms energy: -116.718532 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -385.342211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.342211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.342211 (E_RNA) where: Base-Base interactions energy: -270.127 where: short stacking energy: -105.779 Base-Backbone interact. energy: -0.201 local terms energy: -115.014392 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -336.798798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.798798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.798798 (E_RNA) where: Base-Base interactions energy: -223.928 where: short stacking energy: -100.285 Base-Backbone interact. energy: -0.127 local terms energy: -112.743722 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -343.183171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.183171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.183171 (E_RNA) where: Base-Base interactions energy: -239.323 where: short stacking energy: -92.915 Base-Backbone interact. energy: 0.118 local terms energy: -103.978217 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -21.762 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -331.422504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.422504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.422504 (E_RNA) where: Base-Base interactions energy: -224.615 where: short stacking energy: -94.236 Base-Backbone interact. energy: 0.005 local terms energy: -106.813113 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -30.927 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: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -316.490241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.490241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.490241 (E_RNA) where: Base-Base interactions energy: -216.077 where: short stacking energy: -97.059 Base-Backbone interact. energy: -0.257 local terms energy: -100.156553 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -262.609800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.609800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.609800 (E_RNA) where: Base-Base interactions energy: -165.426 where: short stacking energy: -79.942 Base-Backbone interact. energy: -0.250 local terms energy: -96.933903 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -20.367 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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -111.590739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.590739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.590739 (E_RNA) where: Base-Base interactions energy: -43.589 where: short stacking energy: -37.128 Base-Backbone interact. energy: -0.795 local terms energy: -67.206296 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: 0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -109.574985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.574985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.574985 (E_RNA) where: Base-Base interactions energy: -44.294 where: short stacking energy: -39.514 Base-Backbone interact. energy: -1.192 local terms energy: -64.089117 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: 0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -370.774281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.774281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.774281 (E_RNA) where: Base-Base interactions energy: -254.772 where: short stacking energy: -98.838 Base-Backbone interact. energy: -0.392 local terms energy: -115.609831 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -26.807 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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -358.034994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.034994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.034994 (E_RNA) where: Base-Base interactions energy: -244.633 where: short stacking energy: -102.941 Base-Backbone interact. energy: 0.856 local terms energy: -114.257248 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -358.923231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.923231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.923231 (E_RNA) where: Base-Base interactions energy: -251.965 where: short stacking energy: -96.321 Base-Backbone interact. energy: -0.475 local terms energy: -106.483381 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -340.464317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.464317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.464317 (E_RNA) where: Base-Base interactions energy: -224.850 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.032 local terms energy: -115.583109 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -34.973 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -337.703048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.703048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.703048 (E_RNA) where: Base-Base interactions energy: -226.451 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.101 local terms energy: -111.151510 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -336.880389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.880389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.880389 (E_RNA) where: Base-Base interactions energy: -243.912 where: short stacking energy: -93.142 Base-Backbone interact. energy: -0.064 local terms energy: -92.904337 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -325.722545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.722545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.722545 (E_RNA) where: Base-Base interactions energy: -219.339 where: short stacking energy: -97.611 Base-Backbone interact. energy: -0.220 local terms energy: -106.163848 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -266.671131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.671131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.671131 (E_RNA) where: Base-Base interactions energy: -181.271 where: short stacking energy: -79.114 Base-Backbone interact. energy: -0.265 local terms energy: -85.134232 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -12.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -117.957446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.957446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.957446 (E_RNA) where: Base-Base interactions energy: -48.122 where: short stacking energy: -33.843 Base-Backbone interact. energy: -1.422 local terms energy: -68.413788 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: 5.668 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: 384 Temperature: 1.350000 Total energy: -126.690696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.690696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.690696 (E_RNA) where: Base-Base interactions energy: -51.961 where: short stacking energy: -32.081 Base-Backbone interact. energy: -1.381 local terms energy: -73.348712 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -388.668385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.668385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.668385 (E_RNA) where: Base-Base interactions energy: -273.711 where: short stacking energy: -100.335 Base-Backbone interact. energy: -0.510 local terms energy: -114.446939 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -24.727 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -364.732662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.732662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.732662 (E_RNA) where: Base-Base interactions energy: -251.106 where: short stacking energy: -91.771 Base-Backbone interact. energy: -0.367 local terms energy: -113.259118 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -20.582 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -360.835753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.835753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.835753 (E_RNA) where: Base-Base interactions energy: -248.008 where: short stacking energy: -94.042 Base-Backbone interact. energy: -0.220 local terms energy: -112.607098 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -344.936168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.936168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.936168 (E_RNA) where: Base-Base interactions energy: -234.166 where: short stacking energy: -100.074 Base-Backbone interact. energy: -0.344 local terms energy: -110.426157 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -318.164469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.164469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.164469 (E_RNA) where: Base-Base interactions energy: -220.187 where: short stacking energy: -95.319 Base-Backbone interact. energy: -0.228 local terms energy: -97.749152 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -20.475 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: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -323.064930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.064930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.064930 (E_RNA) where: Base-Base interactions energy: -215.500 where: short stacking energy: -87.625 Base-Backbone interact. energy: -0.284 local terms energy: -107.280633 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -29.871 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -328.421597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.421597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.421597 (E_RNA) where: Base-Base interactions energy: -215.426 where: short stacking energy: -80.783 Base-Backbone interact. energy: -0.193 local terms energy: -112.802675 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -285.352725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.352725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.352725 (E_RNA) where: Base-Base interactions energy: -192.245 where: short stacking energy: -92.088 Base-Backbone interact. energy: -0.388 local terms energy: -92.719716 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -127.889666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.889666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.889666 (E_RNA) where: Base-Base interactions energy: -49.209 where: short stacking energy: -47.667 Base-Backbone interact. energy: -0.273 local terms energy: -78.408174 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -157.750049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.750049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.750049 (E_RNA) where: Base-Base interactions energy: -84.814 where: short stacking energy: -40.669 Base-Backbone interact. energy: 0.643 local terms energy: -73.579004 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -12.720 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: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -374.013817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.013817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.013817 (E_RNA) where: Base-Base interactions energy: -265.457 where: short stacking energy: -100.015 Base-Backbone interact. energy: -0.361 local terms energy: -108.195518 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -384.326289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.326289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.326289 (E_RNA) where: Base-Base interactions energy: -271.942 where: short stacking energy: -98.814 Base-Backbone interact. energy: -0.420 local terms energy: -111.964839 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -25.430 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -347.975185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.975185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.975185 (E_RNA) where: Base-Base interactions energy: -239.295 where: short stacking energy: -96.152 Base-Backbone interact. energy: -1.782 local terms energy: -106.898766 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -348.837295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.837295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.837295 (E_RNA) where: Base-Base interactions energy: -237.360 where: short stacking energy: -88.780 Base-Backbone interact. energy: -0.397 local terms energy: -111.080867 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -327.353221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.353221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.353221 (E_RNA) where: Base-Base interactions energy: -225.831 where: short stacking energy: -100.459 Base-Backbone interact. energy: -0.592 local terms energy: -100.930494 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -294.221963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.221963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.221963 (E_RNA) where: Base-Base interactions energy: -195.809 where: short stacking energy: -92.474 Base-Backbone interact. energy: -0.272 local terms energy: -98.141313 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -310.297064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.297064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.297064 (E_RNA) where: Base-Base interactions energy: -203.695 where: short stacking energy: -88.661 Base-Backbone interact. energy: -2.227 local terms energy: -104.375169 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -26.458 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: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -304.112816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.112816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.112816 (E_RNA) where: Base-Base interactions energy: -203.651 where: short stacking energy: -80.354 Base-Backbone interact. energy: 1.242 local terms energy: -101.703649 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -112.610884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.610884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.610884 (E_RNA) where: Base-Base interactions energy: -45.560 where: short stacking energy: -37.853 Base-Backbone interact. energy: 0.358 local terms energy: -67.408345 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -128.046216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.046216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.046216 (E_RNA) where: Base-Base interactions energy: -48.885 where: short stacking energy: -48.885 Base-Backbone interact. energy: 2.113 local terms energy: -81.274843 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -370.709864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.709864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.709864 (E_RNA) where: Base-Base interactions energy: -264.525 where: short stacking energy: -104.736 Base-Backbone interact. energy: 0.188 local terms energy: -106.372684 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -14.175 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: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -366.527620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.527620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.527620 (E_RNA) where: Base-Base interactions energy: -252.394 where: short stacking energy: -92.017 Base-Backbone interact. energy: -0.783 local terms energy: -113.350581 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -338.611756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.611756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.611756 (E_RNA) where: Base-Base interactions energy: -239.048 where: short stacking energy: -99.155 Base-Backbone interact. energy: -0.509 local terms energy: -99.054714 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -22.474 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -347.517130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.517130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.517130 (E_RNA) where: Base-Base interactions energy: -249.029 where: short stacking energy: -97.522 Base-Backbone interact. energy: -0.422 local terms energy: -98.065948 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -330.242721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.242721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.242721 (E_RNA) where: Base-Base interactions energy: -226.529 where: short stacking energy: -87.572 Base-Backbone interact. energy: -0.325 local terms energy: -103.389258 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -336.739266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.739266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.739266 (E_RNA) where: Base-Base interactions energy: -229.300 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.132 local terms energy: -107.306536 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -26.547 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: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -266.943760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.943760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.943760 (E_RNA) where: Base-Base interactions energy: -168.346 where: short stacking energy: -79.388 Base-Backbone interact. energy: -0.409 local terms energy: -98.189157 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -303.993115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.993115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.993115 (E_RNA) where: Base-Base interactions energy: -220.297 where: short stacking energy: -82.634 Base-Backbone interact. energy: 0.862 local terms energy: -84.558012 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -104.267593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.267593 (E_RNA) where: Base-Base interactions energy: -34.031 where: short stacking energy: -31.025 Base-Backbone interact. energy: -0.249 local terms energy: -69.987538 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -165.729921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.729921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.729921 (E_RNA) where: Base-Base interactions energy: -93.855 where: short stacking energy: -43.581 Base-Backbone interact. energy: 0.507 local terms energy: -72.381191 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -372.041552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.041552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.041552 (E_RNA) where: Base-Base interactions energy: -271.303 where: short stacking energy: -105.701 Base-Backbone interact. energy: 0.050 local terms energy: -100.787896 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -364.211112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.211112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.211112 (E_RNA) where: Base-Base interactions energy: -258.710 where: short stacking energy: -92.801 Base-Backbone interact. energy: -0.299 local terms energy: -105.202698 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -345.252129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.252129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.252129 (E_RNA) where: Base-Base interactions energy: -238.776 where: short stacking energy: -89.146 Base-Backbone interact. energy: -0.438 local terms energy: -106.038480 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -331.130385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.130385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.130385 (E_RNA) where: Base-Base interactions energy: -229.159 where: short stacking energy: -89.169 Base-Backbone interact. energy: -0.149 local terms energy: -101.821651 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -345.504149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.504149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.504149 (E_RNA) where: Base-Base interactions energy: -232.279 where: short stacking energy: -108.030 Base-Backbone interact. energy: -0.052 local terms energy: -113.173190 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -30.923 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -325.656867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.656867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.656867 (E_RNA) where: Base-Base interactions energy: -215.494 where: short stacking energy: -92.367 Base-Backbone interact. energy: -0.105 local terms energy: -110.058583 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -309.679570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.679570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.679570 (E_RNA) where: Base-Base interactions energy: -211.678 where: short stacking energy: -80.629 Base-Backbone interact. energy: -0.743 local terms energy: -97.258687 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -19.886 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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -265.958493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.958493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.958493 (E_RNA) where: Base-Base interactions energy: -177.539 where: short stacking energy: -78.716 Base-Backbone interact. energy: -0.549 local terms energy: -87.870347 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -19.759 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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -189.042284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.042284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.042284 (E_RNA) where: Base-Base interactions energy: -105.212 where: short stacking energy: -55.904 Base-Backbone interact. energy: -0.029 local terms energy: -83.801758 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -9.064 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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -119.079546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.079546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.079546 (E_RNA) where: Base-Base interactions energy: -38.514 where: short stacking energy: -23.792 Base-Backbone interact. energy: -0.301 local terms energy: -80.264593 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: 0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -374.925555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.925555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.925555 (E_RNA) where: Base-Base interactions energy: -259.662 where: short stacking energy: -94.053 Base-Backbone interact. energy: -0.293 local terms energy: -114.971065 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -370.895651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.895651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.895651 (E_RNA) where: Base-Base interactions energy: -267.084 where: short stacking energy: -104.037 Base-Backbone interact. energy: -0.877 local terms energy: -102.934509 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -24.358 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -359.187888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.187888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.187888 (E_RNA) where: Base-Base interactions energy: -246.473 where: short stacking energy: -97.059 Base-Backbone interact. energy: -0.080 local terms energy: -112.635267 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -29.050 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: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -355.139347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.139347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.139347 (E_RNA) where: Base-Base interactions energy: -245.438 where: short stacking energy: -115.992 Base-Backbone interact. energy: -0.069 local terms energy: -109.632582 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -31.468 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -335.613129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.613129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.613129 (E_RNA) where: Base-Base interactions energy: -223.526 where: short stacking energy: -104.401 Base-Backbone interact. energy: -0.060 local terms energy: -112.026508 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -311.671967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.671967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.671967 (E_RNA) where: Base-Base interactions energy: -211.973 where: short stacking energy: -95.715 Base-Backbone interact. energy: -0.822 local terms energy: -98.876741 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -263.939255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.939255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.939255 (E_RNA) where: Base-Base interactions energy: -174.026 where: short stacking energy: -81.269 Base-Backbone interact. energy: -0.190 local terms energy: -89.723178 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -16.177 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: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -262.835358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.835358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.835358 (E_RNA) where: Base-Base interactions energy: -168.421 where: short stacking energy: -70.741 Base-Backbone interact. energy: -0.345 local terms energy: -94.069025 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -16.285 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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -190.856709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.856709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.856709 (E_RNA) where: Base-Base interactions energy: -115.584 where: short stacking energy: -46.769 Base-Backbone interact. energy: -1.965 local terms energy: -73.308287 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -113.833182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.833182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.833182 (E_RNA) where: Base-Base interactions energy: -33.961 where: short stacking energy: -23.142 Base-Backbone interact. energy: -0.470 local terms energy: -79.401745 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: 1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -375.463615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.463615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.463615 (E_RNA) where: Base-Base interactions energy: -256.707 where: short stacking energy: -99.816 Base-Backbone interact. energy: -0.854 local terms energy: -117.902910 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -23.709 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: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -367.545780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.545780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.545780 (E_RNA) where: Base-Base interactions energy: -256.826 where: short stacking energy: -95.110 Base-Backbone interact. energy: -0.818 local terms energy: -109.901765 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -359.871113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.871113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.871113 (E_RNA) where: Base-Base interactions energy: -252.199 where: short stacking energy: -104.342 Base-Backbone interact. energy: -0.781 local terms energy: -106.891196 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -335.262570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.262570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.262570 (E_RNA) where: Base-Base interactions energy: -221.669 where: short stacking energy: -97.198 Base-Backbone interact. energy: -0.427 local terms energy: -113.166470 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -315.615403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.615403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.615403 (E_RNA) where: Base-Base interactions energy: -210.832 where: short stacking energy: -94.596 Base-Backbone interact. energy: -0.038 local terms energy: -104.745859 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -24.856 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -330.032854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.032854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.032854 (E_RNA) where: Base-Base interactions energy: -220.415 where: short stacking energy: -88.025 Base-Backbone interact. energy: -0.115 local terms energy: -109.503550 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -246.879957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.879957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.879957 (E_RNA) where: Base-Base interactions energy: -159.181 where: short stacking energy: -75.578 Base-Backbone interact. energy: -0.246 local terms energy: -87.452955 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -281.396193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.396193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.396193 (E_RNA) where: Base-Base interactions energy: -185.141 where: short stacking energy: -78.274 Base-Backbone interact. energy: -0.365 local terms energy: -95.890222 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -19.588 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: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -192.406826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.406826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.406826 (E_RNA) where: Base-Base interactions energy: -103.971 where: short stacking energy: -56.521 Base-Backbone interact. energy: -0.301 local terms energy: -88.135153 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -14.584 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: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -112.919639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.919639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.919639 (E_RNA) where: Base-Base interactions energy: -54.248 where: short stacking energy: -37.329 Base-Backbone interact. energy: -0.420 local terms energy: -58.252008 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -8.950 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: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -382.246997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.246997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.246997 (E_RNA) where: Base-Base interactions energy: -268.262 where: short stacking energy: -98.556 Base-Backbone interact. energy: -0.732 local terms energy: -113.253419 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -27.183 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: 391 Temperature: 0.950000 Total energy: -361.334131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.334131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.334131 (E_RNA) where: Base-Base interactions energy: -253.371 where: short stacking energy: -100.229 Base-Backbone interact. energy: -1.141 local terms energy: -106.821999 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -362.646386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.646386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.646386 (E_RNA) where: Base-Base interactions energy: -259.020 where: short stacking energy: -93.068 Base-Backbone interact. energy: -1.071 local terms energy: -102.555002 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -22.084 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: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -351.832095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.832095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.832095 (E_RNA) where: Base-Base interactions energy: -237.189 where: short stacking energy: -108.865 Base-Backbone interact. energy: -0.706 local terms energy: -113.936697 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -332.142408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.142408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.142408 (E_RNA) where: Base-Base interactions energy: -223.238 where: short stacking energy: -95.815 Base-Backbone interact. energy: -0.812 local terms energy: -108.092574 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -332.879445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.879445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.879445 (E_RNA) where: Base-Base interactions energy: -231.454 where: short stacking energy: -89.574 Base-Backbone interact. energy: -0.132 local terms energy: -101.293298 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -293.437830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.437830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.437830 (E_RNA) where: Base-Base interactions energy: -200.098 where: short stacking energy: -89.671 Base-Backbone interact. energy: 0.238 local terms energy: -93.577946 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -290.433439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.433439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.433439 (E_RNA) where: Base-Base interactions energy: -188.589 where: short stacking energy: -98.623 Base-Backbone interact. energy: 0.752 local terms energy: -102.596546 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -24.754 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: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -176.340031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.340031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.340031 (E_RNA) where: Base-Base interactions energy: -96.814 where: short stacking energy: -51.836 Base-Backbone interact. energy: -0.482 local terms energy: -79.044193 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -109.511948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.511948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.511948 (E_RNA) where: Base-Base interactions energy: -36.165 where: short stacking energy: -31.185 Base-Backbone interact. energy: -0.290 local terms energy: -73.056671 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -379.467978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.467978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.467978 (E_RNA) where: Base-Base interactions energy: -263.888 where: short stacking energy: -98.340 Base-Backbone interact. energy: -0.619 local terms energy: -114.960553 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -359.933091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.933091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.933091 (E_RNA) where: Base-Base interactions energy: -247.773 where: short stacking energy: -98.052 Base-Backbone interact. energy: -0.182 local terms energy: -111.978288 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -28.199 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -365.425246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.425246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.425246 (E_RNA) where: Base-Base interactions energy: -242.936 where: short stacking energy: -114.792 Base-Backbone interact. energy: -1.491 local terms energy: -120.997848 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -356.349317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.349317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.349317 (E_RNA) where: Base-Base interactions energy: -254.725 where: short stacking energy: -90.282 Base-Backbone interact. energy: -0.375 local terms energy: -101.249688 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -324.781720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.781720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.781720 (E_RNA) where: Base-Base interactions energy: -224.496 where: short stacking energy: -93.735 Base-Backbone interact. energy: -0.288 local terms energy: -99.997723 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -320.424371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.424371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.424371 (E_RNA) where: Base-Base interactions energy: -213.949 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.079 local terms energy: -106.397229 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -280.029389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.029389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.029389 (E_RNA) where: Base-Base interactions energy: -190.058 where: short stacking energy: -90.676 Base-Backbone interact. energy: -0.702 local terms energy: -89.269825 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -302.268383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.268383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.268383 (E_RNA) where: Base-Base interactions energy: -211.981 where: short stacking energy: -96.731 Base-Backbone interact. energy: -0.291 local terms energy: -89.997031 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -178.393631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.393631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.393631 (E_RNA) where: Base-Base interactions energy: -92.623 where: short stacking energy: -48.257 Base-Backbone interact. energy: -0.372 local terms energy: -85.398300 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -112.672585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.672585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.672585 (E_RNA) where: Base-Base interactions energy: -42.936 where: short stacking energy: -38.019 Base-Backbone interact. energy: -0.191 local terms energy: -69.545887 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -8.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -376.205522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.205522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.205522 (E_RNA) where: Base-Base interactions energy: -273.074 where: short stacking energy: -103.865 Base-Backbone interact. energy: -0.896 local terms energy: -102.235002 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -366.108777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.108777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.108777 (E_RNA) where: Base-Base interactions energy: -248.696 where: short stacking energy: -103.729 Base-Backbone interact. energy: -0.290 local terms energy: -117.122720 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -348.654020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.654020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.654020 (E_RNA) where: Base-Base interactions energy: -238.018 where: short stacking energy: -105.117 Base-Backbone interact. energy: -0.848 local terms energy: -109.787913 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -333.644449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.644449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.644449 (E_RNA) where: Base-Base interactions energy: -236.384 where: short stacking energy: -79.451 Base-Backbone interact. energy: -1.305 local terms energy: -95.955491 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -333.811561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.811561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.811561 (E_RNA) where: Base-Base interactions energy: -218.303 where: short stacking energy: -88.489 Base-Backbone interact. energy: -0.129 local terms energy: -115.379228 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -305.524002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.524002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.524002 (E_RNA) where: Base-Base interactions energy: -200.693 where: short stacking energy: -106.782 Base-Backbone interact. energy: 1.648 local terms energy: -106.479063 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -30.357 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: 393 Temperature: 1.200000 Total energy: -303.863345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.863345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.863345 (E_RNA) where: Base-Base interactions energy: -208.009 where: short stacking energy: -92.888 Base-Backbone interact. energy: 0.341 local terms energy: -96.196081 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -27.722 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -277.234174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.234174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.234174 (E_RNA) where: Base-Base interactions energy: -189.821 where: short stacking energy: -80.318 Base-Backbone interact. energy: -0.316 local terms energy: -87.096513 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -9.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -202.646392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.646392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.646392 (E_RNA) where: Base-Base interactions energy: -123.463 where: short stacking energy: -51.949 Base-Backbone interact. energy: -0.621 local terms energy: -78.561718 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -114.250989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.250989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.250989 (E_RNA) where: Base-Base interactions energy: -43.775 where: short stacking energy: -43.775 Base-Backbone interact. energy: -0.383 local terms energy: -70.092470 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -376.718508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.718508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.718508 (E_RNA) where: Base-Base interactions energy: -263.542 where: short stacking energy: -95.471 Base-Backbone interact. energy: 0.185 local terms energy: -113.362152 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -357.957607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.957607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.957607 (E_RNA) where: Base-Base interactions energy: -240.923 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.168 local terms energy: -116.866533 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -369.713220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.713220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.713220 (E_RNA) where: Base-Base interactions energy: -249.991 where: short stacking energy: -115.604 Base-Backbone interact. energy: -2.550 local terms energy: -117.171613 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -31.941 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: 394 Temperature: 1.050000 Total energy: -342.007568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.007568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.007568 (E_RNA) where: Base-Base interactions energy: -234.866 where: short stacking energy: -94.795 Base-Backbone interact. energy: -1.075 local terms energy: -106.067181 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -318.198957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.198957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.198957 (E_RNA) where: Base-Base interactions energy: -220.426 where: short stacking energy: -89.299 Base-Backbone interact. energy: -0.167 local terms energy: -97.605888 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -280.339710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.339710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.339710 (E_RNA) where: Base-Base interactions energy: -184.017 where: short stacking energy: -86.180 Base-Backbone interact. energy: -0.171 local terms energy: -96.151995 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -310.345599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.345599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.345599 (E_RNA) where: Base-Base interactions energy: -211.380 where: short stacking energy: -92.921 Base-Backbone interact. energy: -0.080 local terms energy: -98.884956 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -232.827784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.827784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.827784 (E_RNA) where: Base-Base interactions energy: -150.968 where: short stacking energy: -66.612 Base-Backbone interact. energy: -0.164 local terms energy: -81.695551 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -200.519648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.519648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.519648 (E_RNA) where: Base-Base interactions energy: -121.499 where: short stacking energy: -51.878 Base-Backbone interact. energy: -0.211 local terms energy: -78.809945 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -15.538 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: 394 Temperature: 1.350000 Total energy: -117.976073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.976073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.976073 (E_RNA) where: Base-Base interactions energy: -51.214 where: short stacking energy: -32.120 Base-Backbone interact. energy: 0.947 local terms energy: -67.709088 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -387.857376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.857376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.857376 (E_RNA) where: Base-Base interactions energy: -274.248 where: short stacking energy: -103.719 Base-Backbone interact. energy: -0.448 local terms energy: -113.161570 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -352.615679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.615679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.615679 (E_RNA) where: Base-Base interactions energy: -241.775 where: short stacking energy: -108.412 Base-Backbone interact. energy: -0.521 local terms energy: -110.319705 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -342.818982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.818982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.818982 (E_RNA) where: Base-Base interactions energy: -239.467 where: short stacking energy: -91.554 Base-Backbone interact. energy: -0.370 local terms energy: -102.982227 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -9.567 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: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -343.542323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.542323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.542323 (E_RNA) where: Base-Base interactions energy: -250.940 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.757 local terms energy: -91.845806 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -13.728 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: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -345.316483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.316483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.316483 (E_RNA) where: Base-Base interactions energy: -240.826 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.195 local terms energy: -104.296003 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -24.401 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -317.472800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.472800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.472800 (E_RNA) where: Base-Base interactions energy: -220.615 where: short stacking energy: -96.494 Base-Backbone interact. energy: -0.531 local terms energy: -96.327103 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -249.282092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.282092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.282092 (E_RNA) where: Base-Base interactions energy: -151.690 where: short stacking energy: -78.500 Base-Backbone interact. energy: -0.119 local terms energy: -97.473683 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -22.539 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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -247.225326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.225326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.225326 (E_RNA) where: Base-Base interactions energy: -164.331 where: short stacking energy: -82.002 Base-Backbone interact. energy: -0.500 local terms energy: -82.393558 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -205.631441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.631441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.631441 (E_RNA) where: Base-Base interactions energy: -119.518 where: short stacking energy: -46.913 Base-Backbone interact. energy: -0.352 local terms energy: -85.761557 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -127.311209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.311209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.311209 (E_RNA) where: Base-Base interactions energy: -63.086 where: short stacking energy: -50.643 Base-Backbone interact. energy: -0.408 local terms energy: -63.817233 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -379.736516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.736516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.736516 (E_RNA) where: Base-Base interactions energy: -265.511 where: short stacking energy: -102.699 Base-Backbone interact. energy: -0.551 local terms energy: -113.675052 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -351.885595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.885595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.885595 (E_RNA) where: Base-Base interactions energy: -237.031 where: short stacking energy: -106.119 Base-Backbone interact. energy: 1.156 local terms energy: -116.010820 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -31.487 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: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -342.407825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.407825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.407825 (E_RNA) where: Base-Base interactions energy: -244.071 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.812 local terms energy: -97.525097 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -22.303 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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -339.904802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.904802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.904802 (E_RNA) where: Base-Base interactions energy: -231.823 where: short stacking energy: -93.181 Base-Backbone interact. energy: -1.056 local terms energy: -107.025047 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -25.499 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -326.379196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.379196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.379196 (E_RNA) where: Base-Base interactions energy: -219.410 where: short stacking energy: -101.907 Base-Backbone interact. energy: -0.480 local terms energy: -106.489201 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -30.405 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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -304.695740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.695740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.695740 (E_RNA) where: Base-Base interactions energy: -215.823 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.705 local terms energy: -88.168082 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -13.437 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -247.624112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.624112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.624112 (E_RNA) where: Base-Base interactions energy: -156.045 where: short stacking energy: -76.507 Base-Backbone interact. energy: -0.348 local terms energy: -91.231449 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -263.455046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.455046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.455046 (E_RNA) where: Base-Base interactions energy: -165.100 where: short stacking energy: -91.645 Base-Backbone interact. energy: 0.579 local terms energy: -98.933821 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -156.948454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.948454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.948454 (E_RNA) where: Base-Base interactions energy: -85.671 where: short stacking energy: -43.244 Base-Backbone interact. energy: -0.485 local terms energy: -70.792413 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -127.696373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.696373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.696373 (E_RNA) where: Base-Base interactions energy: -56.397 where: short stacking energy: -54.823 Base-Backbone interact. energy: -0.170 local terms energy: -71.129629 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -373.407836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.407836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.407836 (E_RNA) where: Base-Base interactions energy: -261.406 where: short stacking energy: -100.375 Base-Backbone interact. energy: -0.313 local terms energy: -111.688915 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -23.097 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: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -359.871879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.871879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.871879 (E_RNA) where: Base-Base interactions energy: -231.502 where: short stacking energy: -103.346 Base-Backbone interact. energy: -0.877 local terms energy: -127.492699 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -348.423174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.423174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.423174 (E_RNA) where: Base-Base interactions energy: -244.388 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.202 local terms energy: -103.833270 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -24.824 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -339.806287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.806287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.806287 (E_RNA) where: Base-Base interactions energy: -225.509 where: short stacking energy: -103.480 Base-Backbone interact. energy: -0.093 local terms energy: -114.204739 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -326.716090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.716090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.716090 (E_RNA) where: Base-Base interactions energy: -221.244 where: short stacking energy: -84.411 Base-Backbone interact. energy: -0.125 local terms energy: -105.347183 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -336.505672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.505672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.505672 (E_RNA) where: Base-Base interactions energy: -235.424 where: short stacking energy: -91.210 Base-Backbone interact. energy: -0.454 local terms energy: -100.627076 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -251.248767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.248767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.248767 (E_RNA) where: Base-Base interactions energy: -163.283 where: short stacking energy: -78.314 Base-Backbone interact. energy: -2.029 local terms energy: -85.936331 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -241.894252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.894252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.894252 (E_RNA) where: Base-Base interactions energy: -159.275 where: short stacking energy: -76.793 Base-Backbone interact. energy: 2.912 local terms energy: -85.531245 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -136.052366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.052366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.052366 (E_RNA) where: Base-Base interactions energy: -60.675 where: short stacking energy: -38.074 Base-Backbone interact. energy: 0.415 local terms energy: -75.791721 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -119.479971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.479971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.479971 (E_RNA) where: Base-Base interactions energy: -50.255 where: short stacking energy: -34.501 Base-Backbone interact. energy: 0.284 local terms energy: -69.508865 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -374.617260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.617260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.617260 (E_RNA) where: Base-Base interactions energy: -259.058 where: short stacking energy: -98.551 Base-Backbone interact. energy: -0.443 local terms energy: -115.116461 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -26.617 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -352.767904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.767904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.767904 (E_RNA) where: Base-Base interactions energy: -236.850 where: short stacking energy: -109.513 Base-Backbone interact. energy: -0.365 local terms energy: -115.552345 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -29.810 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -354.829686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.829686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.829686 (E_RNA) where: Base-Base interactions energy: -244.213 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.483 local terms energy: -110.133621 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -332.930554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.930554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.930554 (E_RNA) where: Base-Base interactions energy: -233.244 where: short stacking energy: -99.825 Base-Backbone interact. energy: -0.028 local terms energy: -99.658345 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -325.857556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.857556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.857556 (E_RNA) where: Base-Base interactions energy: -221.883 where: short stacking energy: -79.998 Base-Backbone interact. energy: -0.367 local terms energy: -103.608276 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -20.408 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -311.984032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.984032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.984032 (E_RNA) where: Base-Base interactions energy: -212.206 where: short stacking energy: -94.216 Base-Backbone interact. energy: -0.901 local terms energy: -98.876788 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -27.068 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: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -255.498306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.498306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.498306 (E_RNA) where: Base-Base interactions energy: -167.504 where: short stacking energy: -91.149 Base-Backbone interact. energy: -0.245 local terms energy: -87.749169 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -15.770 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -271.836306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.836306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.836306 (E_RNA) where: Base-Base interactions energy: -170.192 where: short stacking energy: -86.753 Base-Backbone interact. energy: -0.625 local terms energy: -101.018761 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -168.988798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.988798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.988798 (E_RNA) where: Base-Base interactions energy: -99.594 where: short stacking energy: -42.469 Base-Backbone interact. energy: 2.292 local terms energy: -71.686430 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -114.541604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.541604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.541604 (E_RNA) where: Base-Base interactions energy: -45.043 where: short stacking energy: -32.078 Base-Backbone interact. energy: -0.491 local terms energy: -69.007489 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: 1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -377.499800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.499800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.499800 (E_RNA) where: Base-Base interactions energy: -269.067 where: short stacking energy: -99.117 Base-Backbone interact. energy: 0.005 local terms energy: -108.438419 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -356.453798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.453798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.453798 (E_RNA) where: Base-Base interactions energy: -241.551 where: short stacking energy: -114.664 Base-Backbone interact. energy: -0.275 local terms energy: -114.627926 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -31.848 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: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -347.146254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.146254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.146254 (E_RNA) where: Base-Base interactions energy: -243.246 where: short stacking energy: -91.307 Base-Backbone interact. energy: -0.856 local terms energy: -103.044757 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -346.398993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.398993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.398993 (E_RNA) where: Base-Base interactions energy: -240.079 where: short stacking energy: -87.224 Base-Backbone interact. energy: -1.574 local terms energy: -104.746286 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -21.584 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: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -323.178208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.178208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.178208 (E_RNA) where: Base-Base interactions energy: -219.364 where: short stacking energy: -91.886 Base-Backbone interact. energy: -0.329 local terms energy: -103.484449 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -24.571 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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -308.327048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.327048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.327048 (E_RNA) where: Base-Base interactions energy: -215.804 where: short stacking energy: -93.190 Base-Backbone interact. energy: -0.181 local terms energy: -92.341723 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -20.626 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: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -274.031400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.031400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.031400 (E_RNA) where: Base-Base interactions energy: -175.700 where: short stacking energy: -83.003 Base-Backbone interact. energy: -1.520 local terms energy: -96.810766 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -272.037202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.037202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.037202 (E_RNA) where: Base-Base interactions energy: -168.737 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.722 local terms energy: -102.578118 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.821 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: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -120.005014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.005014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.005014 (E_RNA) where: Base-Base interactions energy: -54.648 where: short stacking energy: -52.968 Base-Backbone interact. energy: -0.051 local terms energy: -65.306277 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -129.067777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.067777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.067777 (E_RNA) where: Base-Base interactions energy: -53.697 where: short stacking energy: -51.581 Base-Backbone interact. energy: -0.505 local terms energy: -74.866033 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -364.072001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.072001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.072001 (E_RNA) where: Base-Base interactions energy: -251.561 where: short stacking energy: -121.342 Base-Backbone interact. energy: 1.342 local terms energy: -113.852403 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -366.333950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.333950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.333950 (E_RNA) where: Base-Base interactions energy: -259.644 where: short stacking energy: -93.033 Base-Backbone interact. energy: -1.155 local terms energy: -105.535551 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -21.937 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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -351.053249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.053249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.053249 (E_RNA) where: Base-Base interactions energy: -242.597 where: short stacking energy: -91.100 Base-Backbone interact. energy: -0.126 local terms energy: -108.330536 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -344.406034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.406034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.406034 (E_RNA) where: Base-Base interactions energy: -240.388 where: short stacking energy: -94.643 Base-Backbone interact. energy: -0.446 local terms energy: -103.572526 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -345.161842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.161842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.161842 (E_RNA) where: Base-Base interactions energy: -238.413 where: short stacking energy: -93.146 Base-Backbone interact. energy: -0.572 local terms energy: -106.177134 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -322.899774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.899774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.899774 (E_RNA) where: Base-Base interactions energy: -215.207 where: short stacking energy: -103.055 Base-Backbone interact. energy: -0.142 local terms energy: -107.550374 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -259.560874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.560874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.560874 (E_RNA) where: Base-Base interactions energy: -171.750 where: short stacking energy: -86.014 Base-Backbone interact. energy: -0.528 local terms energy: -87.282727 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -3.261 tors. eta vs tors. theta energy: -23.273 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -273.274752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.274752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.274752 (E_RNA) where: Base-Base interactions energy: -180.224 where: short stacking energy: -88.504 Base-Backbone interact. energy: -0.697 local terms energy: -92.353416 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -23.196 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: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -118.604371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.604371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.604371 (E_RNA) where: Base-Base interactions energy: -54.389 where: short stacking energy: -42.776 Base-Backbone interact. energy: -0.420 local terms energy: -63.794880 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: 0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -114.759781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.759781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.759781 (E_RNA) where: Base-Base interactions energy: -41.212 where: short stacking energy: -40.075 Base-Backbone interact. energy: -0.091 local terms energy: -73.457472 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -360.033468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.033468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.033468 (E_RNA) where: Base-Base interactions energy: -245.939 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.018 local terms energy: -114.076897 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -29.720 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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -366.962516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.962516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.962516 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -107.538 Base-Backbone interact. energy: 0.310 local terms energy: -104.096671 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -359.963158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.963158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.963158 (E_RNA) where: Base-Base interactions energy: -252.240 where: short stacking energy: -90.979 Base-Backbone interact. energy: -0.535 local terms energy: -107.188133 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -22.849 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -346.704198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.704198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.704198 (E_RNA) where: Base-Base interactions energy: -241.405 where: short stacking energy: -88.038 Base-Backbone interact. energy: -0.424 local terms energy: -104.874518 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -347.618568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.618568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.618568 (E_RNA) where: Base-Base interactions energy: -237.818 where: short stacking energy: -94.600 Base-Backbone interact. energy: -0.192 local terms energy: -109.609203 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -313.371806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.371806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.371806 (E_RNA) where: Base-Base interactions energy: -208.761 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.198 local terms energy: -104.413145 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -270.111939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.111939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.111939 (E_RNA) where: Base-Base interactions energy: -166.291 where: short stacking energy: -86.778 Base-Backbone interact. energy: -0.359 local terms energy: -103.461822 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -23.824 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -251.298226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.298226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.298226 (E_RNA) where: Base-Base interactions energy: -159.923 where: short stacking energy: -68.555 Base-Backbone interact. energy: -0.443 local terms energy: -90.932310 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -135.967924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.967924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.967924 (E_RNA) where: Base-Base interactions energy: -57.474 where: short stacking energy: -57.474 Base-Backbone interact. energy: -0.028 local terms energy: -78.465807 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -13.834 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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -121.557802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.557802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.557802 (E_RNA) where: Base-Base interactions energy: -57.291 where: short stacking energy: -31.924 Base-Backbone interact. energy: 0.638 local terms energy: -64.904919 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -376.728187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.728187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.728187 (E_RNA) where: Base-Base interactions energy: -269.308 where: short stacking energy: -102.203 Base-Backbone interact. energy: 2.014 local terms energy: -109.434396 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -347.106148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.106148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.106148 (E_RNA) where: Base-Base interactions energy: -241.112 where: short stacking energy: -115.362 Base-Backbone interact. energy: -0.236 local terms energy: -105.758098 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -356.215983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.215983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.215983 (E_RNA) where: Base-Base interactions energy: -241.856 where: short stacking energy: -88.814 Base-Backbone interact. energy: -1.751 local terms energy: -112.608896 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -365.577618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.577618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.577618 (E_RNA) where: Base-Base interactions energy: -254.524 where: short stacking energy: -94.756 Base-Backbone interact. energy: -0.520 local terms energy: -110.533986 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -20.030 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: 402 Temperature: 1.100000 Total energy: -344.624560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.624560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.624560 (E_RNA) where: Base-Base interactions energy: -241.754 where: short stacking energy: -90.087 Base-Backbone interact. energy: -0.235 local terms energy: -102.634835 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -16.123 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: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -322.256664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.256664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.256664 (E_RNA) where: Base-Base interactions energy: -215.926 where: short stacking energy: -96.495 Base-Backbone interact. energy: -0.444 local terms energy: -105.886561 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -265.820230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.820230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.820230 (E_RNA) where: Base-Base interactions energy: -164.081 where: short stacking energy: -88.467 Base-Backbone interact. energy: -0.221 local terms energy: -101.518649 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -242.844659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.844659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.844659 (E_RNA) where: Base-Base interactions energy: -158.131 where: short stacking energy: -75.028 Base-Backbone interact. energy: -0.888 local terms energy: -83.826262 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -132.607973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.607973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.607973 (E_RNA) where: Base-Base interactions energy: -59.065 where: short stacking energy: -48.783 Base-Backbone interact. energy: -0.036 local terms energy: -73.507710 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -9.626 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -109.945347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.945347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.945347 (E_RNA) where: Base-Base interactions energy: -39.190 where: short stacking energy: -28.151 Base-Backbone interact. energy: -1.609 local terms energy: -69.146610 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -382.267464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.267464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.267464 (E_RNA) where: Base-Base interactions energy: -270.740 where: short stacking energy: -97.761 Base-Backbone interact. energy: -2.069 local terms energy: -109.458968 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -23.894 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: 403 Temperature: 0.950000 Total energy: -356.997237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.997237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.997237 (E_RNA) where: Base-Base interactions energy: -244.514 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.151 local terms energy: -112.331736 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -27.692 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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -354.053284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.053284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.053284 (E_RNA) where: Base-Base interactions energy: -237.910 where: short stacking energy: -92.236 Base-Backbone interact. energy: -1.117 local terms energy: -115.026034 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -22.700 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -323.301311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.301311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.301311 (E_RNA) where: Base-Base interactions energy: -224.874 where: short stacking energy: -95.320 Base-Backbone interact. energy: 0.462 local terms energy: -98.889043 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -344.602397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.602397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.602397 (E_RNA) where: Base-Base interactions energy: -236.980 where: short stacking energy: -84.267 Base-Backbone interact. energy: -0.217 local terms energy: -107.405357 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -323.362379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.362379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.362379 (E_RNA) where: Base-Base interactions energy: -210.581 where: short stacking energy: -91.178 Base-Backbone interact. energy: -0.927 local terms energy: -111.853957 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -249.429528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.429528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.429528 (E_RNA) where: Base-Base interactions energy: -153.787 where: short stacking energy: -68.974 Base-Backbone interact. energy: -2.074 local terms energy: -93.569328 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -245.259923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.259923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.259923 (E_RNA) where: Base-Base interactions energy: -145.908 where: short stacking energy: -77.692 Base-Backbone interact. energy: -0.218 local terms energy: -99.133449 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -120.350453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.350453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.350453 (E_RNA) where: Base-Base interactions energy: -53.775 where: short stacking energy: -50.162 Base-Backbone interact. energy: -0.545 local terms energy: -66.030518 where: bonds (distance) C4'-P energy: -8.238 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -131.032122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.032122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.032122 (E_RNA) where: Base-Base interactions energy: -52.833 where: short stacking energy: -46.640 Base-Backbone interact. energy: -0.168 local terms energy: -78.031028 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -8.783 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -384.551606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.551606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.551606 (E_RNA) where: Base-Base interactions energy: -268.239 where: short stacking energy: -95.262 Base-Backbone interact. energy: 0.259 local terms energy: -116.571093 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -364.452197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.452197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.452197 (E_RNA) where: Base-Base interactions energy: -246.259 where: short stacking energy: -102.883 Base-Backbone interact. energy: -0.180 local terms energy: -118.013682 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -356.681918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.681918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.681918 (E_RNA) where: Base-Base interactions energy: -244.139 where: short stacking energy: -96.284 Base-Backbone interact. energy: -0.515 local terms energy: -112.027317 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -346.934816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.934816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.934816 (E_RNA) where: Base-Base interactions energy: -236.387 where: short stacking energy: -89.696 Base-Backbone interact. energy: -0.294 local terms energy: -110.253385 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -346.542884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.542884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.542884 (E_RNA) where: Base-Base interactions energy: -235.877 where: short stacking energy: -95.142 Base-Backbone interact. energy: -0.809 local terms energy: -109.856989 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -316.343115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.343115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.343115 (E_RNA) where: Base-Base interactions energy: -213.159 where: short stacking energy: -93.038 Base-Backbone interact. energy: -0.675 local terms energy: -102.508704 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -272.160037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.160037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.160037 (E_RNA) where: Base-Base interactions energy: -166.305 where: short stacking energy: -92.142 Base-Backbone interact. energy: -0.349 local terms energy: -105.505699 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -250.942203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.942203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.942203 (E_RNA) where: Base-Base interactions energy: -163.274 where: short stacking energy: -82.936 Base-Backbone interact. energy: 0.914 local terms energy: -88.581783 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -8.471 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -141.154397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.154397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.154397 (E_RNA) where: Base-Base interactions energy: -65.454 where: short stacking energy: -62.990 Base-Backbone interact. energy: 0.386 local terms energy: -76.087030 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -7.989 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -121.106488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.106488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.106488 (E_RNA) where: Base-Base interactions energy: -53.676 where: short stacking energy: -43.441 Base-Backbone interact. energy: 0.580 local terms energy: -68.011024 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -385.922788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.922788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.922788 (E_RNA) where: Base-Base interactions energy: -276.677 where: short stacking energy: -101.566 Base-Backbone interact. energy: 0.584 local terms energy: -109.829627 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -361.471036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.471036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.471036 (E_RNA) where: Base-Base interactions energy: -247.664 where: short stacking energy: -101.127 Base-Backbone interact. energy: 0.971 local terms energy: -114.778485 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -342.800294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.800294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.800294 (E_RNA) where: Base-Base interactions energy: -239.068 where: short stacking energy: -100.572 Base-Backbone interact. energy: -0.180 local terms energy: -103.551659 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -28.530 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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -364.334324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.334324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.334324 (E_RNA) where: Base-Base interactions energy: -255.950 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.285 local terms energy: -108.099544 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -345.889389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.889389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.889389 (E_RNA) where: Base-Base interactions energy: -242.898 where: short stacking energy: -93.613 Base-Backbone interact. energy: -0.941 local terms energy: -102.050362 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -23.557 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: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -269.547291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.547291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.547291 (E_RNA) where: Base-Base interactions energy: -175.497 where: short stacking energy: -98.719 Base-Backbone interact. energy: -0.278 local terms energy: -93.772334 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -301.699253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.699253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.699253 (E_RNA) where: Base-Base interactions energy: -206.174 where: short stacking energy: -89.484 Base-Backbone interact. energy: -0.198 local terms energy: -95.326474 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -20.150 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: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -255.165403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.165403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.165403 (E_RNA) where: Base-Base interactions energy: -166.219 where: short stacking energy: -85.144 Base-Backbone interact. energy: -0.093 local terms energy: -88.853393 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -135.162337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.162337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.162337 (E_RNA) where: Base-Base interactions energy: -58.853 where: short stacking energy: -42.567 Base-Backbone interact. energy: -0.288 local terms energy: -76.021632 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -120.941418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.941418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.941418 (E_RNA) where: Base-Base interactions energy: -51.801 where: short stacking energy: -36.013 Base-Backbone interact. energy: -0.047 local terms energy: -69.093366 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -9.841 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -11.363 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: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -381.882545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.882545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.882545 (E_RNA) where: Base-Base interactions energy: -263.854 where: short stacking energy: -97.018 Base-Backbone interact. energy: -0.959 local terms energy: -117.069561 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -357.552691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.552691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.552691 (E_RNA) where: Base-Base interactions energy: -248.086 where: short stacking energy: -100.455 Base-Backbone interact. energy: -0.756 local terms energy: -108.710844 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -369.950185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.950185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.950185 (E_RNA) where: Base-Base interactions energy: -274.962 where: short stacking energy: -91.990 Base-Backbone interact. energy: -0.675 local terms energy: -94.313641 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -334.620499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.620499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.620499 (E_RNA) where: Base-Base interactions energy: -215.007 where: short stacking energy: -98.315 Base-Backbone interact. energy: -0.195 local terms energy: -119.418257 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -346.062727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.062727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.062727 (E_RNA) where: Base-Base interactions energy: -235.540 where: short stacking energy: -90.303 Base-Backbone interact. energy: 0.030 local terms energy: -110.552977 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -24.430 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: 406 Temperature: 1.150000 Total energy: -244.842840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.842840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.842840 (E_RNA) where: Base-Base interactions energy: -148.615 where: short stacking energy: -70.325 Base-Backbone interact. energy: -0.077 local terms energy: -96.151316 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -15.962 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -300.576145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.576145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.576145 (E_RNA) where: Base-Base interactions energy: -212.392 where: short stacking energy: -90.538 Base-Backbone interact. energy: -0.524 local terms energy: -87.659960 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -17.514 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -263.083921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.083921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.083921 (E_RNA) where: Base-Base interactions energy: -167.852 where: short stacking energy: -88.934 Base-Backbone interact. energy: -0.085 local terms energy: -95.147707 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -122.395346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.395346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.395346 (E_RNA) where: Base-Base interactions energy: -53.900 where: short stacking energy: -47.968 Base-Backbone interact. energy: -0.257 local terms energy: -68.238127 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -99.609258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.609258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.609258 (E_RNA) where: Base-Base interactions energy: -37.887 where: short stacking energy: -21.081 Base-Backbone interact. energy: -0.296 local terms energy: -61.426628 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -9.294 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: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -380.691237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.691237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.691237 (E_RNA) where: Base-Base interactions energy: -265.562 where: short stacking energy: -101.550 Base-Backbone interact. energy: -0.237 local terms energy: -114.892195 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -362.399758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.399758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.399758 (E_RNA) where: Base-Base interactions energy: -253.644 where: short stacking energy: -101.078 Base-Backbone interact. energy: 1.238 local terms energy: -109.993260 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.358 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: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -361.480319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.480319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.480319 (E_RNA) where: Base-Base interactions energy: -251.343 where: short stacking energy: -92.279 Base-Backbone interact. energy: -0.095 local terms energy: -110.042214 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -349.265621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.265621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.265621 (E_RNA) where: Base-Base interactions energy: -246.127 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.212 local terms energy: -102.927084 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -330.201945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.201945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.201945 (E_RNA) where: Base-Base interactions energy: -222.202 where: short stacking energy: -96.111 Base-Backbone interact. energy: -0.378 local terms energy: -107.621970 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -15.634 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: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -312.020515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.020515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.020515 (E_RNA) where: Base-Base interactions energy: -216.403 where: short stacking energy: -87.955 Base-Backbone interact. energy: 1.209 local terms energy: -96.826681 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -246.382994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.382994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.382994 (E_RNA) where: Base-Base interactions energy: -148.761 where: short stacking energy: -63.692 Base-Backbone interact. energy: 1.131 local terms energy: -98.752165 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -280.607961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.607961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.607961 (E_RNA) where: Base-Base interactions energy: -182.049 where: short stacking energy: -87.579 Base-Backbone interact. energy: -0.128 local terms energy: -98.431174 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -117.666485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.666485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.666485 (E_RNA) where: Base-Base interactions energy: -42.308 where: short stacking energy: -41.932 Base-Backbone interact. energy: 2.631 local terms energy: -77.989224 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -126.012703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.012703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.012703 (E_RNA) where: Base-Base interactions energy: -49.093 where: short stacking energy: -39.874 Base-Backbone interact. energy: -0.398 local terms energy: -76.520980 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -9.692 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: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -381.721643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.721643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.721643 (E_RNA) where: Base-Base interactions energy: -261.366 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.366 local terms energy: -119.989108 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -366.292947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.292947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.292947 (E_RNA) where: Base-Base interactions energy: -250.711 where: short stacking energy: -103.098 Base-Backbone interact. energy: -0.785 local terms energy: -114.797322 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -355.202633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.202633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.202633 (E_RNA) where: Base-Base interactions energy: -239.378 where: short stacking energy: -103.234 Base-Backbone interact. energy: -0.124 local terms energy: -115.700247 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -364.342856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.342856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.342856 (E_RNA) where: Base-Base interactions energy: -253.221 where: short stacking energy: -98.054 Base-Backbone interact. energy: -0.377 local terms energy: -110.745242 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -317.103244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.103244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.103244 (E_RNA) where: Base-Base interactions energy: -223.632 where: short stacking energy: -98.103 Base-Backbone interact. energy: -0.849 local terms energy: -92.621805 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -320.750835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.750835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.750835 (E_RNA) where: Base-Base interactions energy: -217.100 where: short stacking energy: -89.336 Base-Backbone interact. energy: -0.649 local terms energy: -103.001552 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -275.846489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.846489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.846489 (E_RNA) where: Base-Base interactions energy: -183.009 where: short stacking energy: -87.513 Base-Backbone interact. energy: 0.088 local terms energy: -92.925164 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -21.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -245.561514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.561514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.561514 (E_RNA) where: Base-Base interactions energy: -158.874 where: short stacking energy: -72.481 Base-Backbone interact. energy: -0.279 local terms energy: -86.409011 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -16.586 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: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -124.193742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.193742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.193742 (E_RNA) where: Base-Base interactions energy: -48.952 where: short stacking energy: -46.979 Base-Backbone interact. energy: -0.131 local terms energy: -75.110822 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -6.712 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: 408 Temperature: 1.350000 Total energy: -113.874160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.874160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.874160 (E_RNA) where: Base-Base interactions energy: -41.171 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.532 local terms energy: -72.171007 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -2.037 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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -391.221958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.221958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.221958 (E_RNA) where: Base-Base interactions energy: -277.256 where: short stacking energy: -102.325 Base-Backbone interact. energy: -0.701 local terms energy: -113.265446 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -367.693970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.693970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.693970 (E_RNA) where: Base-Base interactions energy: -257.230 where: short stacking energy: -103.291 Base-Backbone interact. energy: 2.227 local terms energy: -112.691560 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -24.835 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: 409 Temperature: 1.000000 Total energy: -354.434134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.434134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.434134 (E_RNA) where: Base-Base interactions energy: -244.882 where: short stacking energy: -97.756 Base-Backbone interact. energy: 0.470 local terms energy: -110.022638 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -362.168728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.168728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.168728 (E_RNA) where: Base-Base interactions energy: -256.715 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.490 local terms energy: -104.963030 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -321.575856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.575856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.575856 (E_RNA) where: Base-Base interactions energy: -213.417 where: short stacking energy: -89.055 Base-Backbone interact. energy: -0.017 local terms energy: -108.141777 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -24.456 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: 409 Temperature: 1.150000 Total energy: -303.341793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.341793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.341793 (E_RNA) where: Base-Base interactions energy: -201.801 where: short stacking energy: -89.562 Base-Backbone interact. energy: -0.379 local terms energy: -101.161697 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -251.755158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.755158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.755158 (E_RNA) where: Base-Base interactions energy: -160.158 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.611 local terms energy: -90.986595 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -251.773462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.773462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.773462 (E_RNA) where: Base-Base interactions energy: -164.863 where: short stacking energy: -81.053 Base-Backbone interact. energy: -0.081 local terms energy: -86.829001 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -133.087911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.087911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.087911 (E_RNA) where: Base-Base interactions energy: -58.762 where: short stacking energy: -42.997 Base-Backbone interact. energy: 0.485 local terms energy: -74.811020 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -112.461129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.461129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.461129 (E_RNA) where: Base-Base interactions energy: -31.572 where: short stacking energy: -30.187 Base-Backbone interact. energy: -0.191 local terms energy: -80.698509 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -366.589863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.589863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.589863 (E_RNA) where: Base-Base interactions energy: -245.184 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.157 local terms energy: -121.248777 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -377.840432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.840432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.840432 (E_RNA) where: Base-Base interactions energy: -269.023 where: short stacking energy: -102.301 Base-Backbone interact. energy: -0.515 local terms energy: -108.302467 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -353.029855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.029855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.029855 (E_RNA) where: Base-Base interactions energy: -239.355 where: short stacking energy: -91.618 Base-Backbone interact. energy: -0.443 local terms energy: -113.232050 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -360.267111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.267111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.267111 (E_RNA) where: Base-Base interactions energy: -253.099 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.795 local terms energy: -106.372432 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -299.758245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.758245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.758245 (E_RNA) where: Base-Base interactions energy: -206.330 where: short stacking energy: -90.304 Base-Backbone interact. energy: -0.496 local terms energy: -92.931964 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -307.647434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.647434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.647434 (E_RNA) where: Base-Base interactions energy: -209.985 where: short stacking energy: -88.002 Base-Backbone interact. energy: -0.700 local terms energy: -96.963101 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -265.817706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.817706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.817706 (E_RNA) where: Base-Base interactions energy: -173.629 where: short stacking energy: -89.666 Base-Backbone interact. energy: -0.151 local terms energy: -92.038232 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -254.915979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.915979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.915979 (E_RNA) where: Base-Base interactions energy: -169.230 where: short stacking energy: -64.667 Base-Backbone interact. energy: 1.858 local terms energy: -87.543076 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -163.956906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.956906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.956906 (E_RNA) where: Base-Base interactions energy: -107.282 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.191 local terms energy: -56.483419 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -142.494415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.494415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.494415 (E_RNA) where: Base-Base interactions energy: -67.678 where: short stacking energy: -33.972 Base-Backbone interact. energy: -0.978 local terms energy: -73.838353 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -362.450808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.450808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.450808 (E_RNA) where: Base-Base interactions energy: -257.196 where: short stacking energy: -99.727 Base-Backbone interact. energy: -0.681 local terms energy: -104.573608 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -25.738 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: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -365.662662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.662662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.662662 (E_RNA) where: Base-Base interactions energy: -245.519 where: short stacking energy: -94.726 Base-Backbone interact. energy: -0.494 local terms energy: -119.649940 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -364.010818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.010818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.010818 (E_RNA) where: Base-Base interactions energy: -262.228 where: short stacking energy: -94.705 Base-Backbone interact. energy: 0.334 local terms energy: -102.116794 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -19.865 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -351.888987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.888987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.888987 (E_RNA) where: Base-Base interactions energy: -241.134 where: short stacking energy: -93.117 Base-Backbone interact. energy: 0.355 local terms energy: -111.110796 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -291.489112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.489112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.489112 (E_RNA) where: Base-Base interactions energy: -195.548 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.217 local terms energy: -95.723374 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -25.266 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -319.868786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.868786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.868786 (E_RNA) where: Base-Base interactions energy: -213.764 where: short stacking energy: -97.707 Base-Backbone interact. energy: -0.625 local terms energy: -105.479733 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -286.129196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.129196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.129196 (E_RNA) where: Base-Base interactions energy: -187.688 where: short stacking energy: -84.599 Base-Backbone interact. energy: 0.367 local terms energy: -98.807897 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -280.375760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.375760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.375760 (E_RNA) where: Base-Base interactions energy: -180.766 where: short stacking energy: -90.323 Base-Backbone interact. energy: -0.098 local terms energy: -99.511734 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -125.421431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.421431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.421431 (E_RNA) where: Base-Base interactions energy: -49.159 where: short stacking energy: -46.079 Base-Backbone interact. energy: 0.874 local terms energy: -77.136798 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -10.349 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: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -167.817399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.817399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.817399 (E_RNA) where: Base-Base interactions energy: -105.218 where: short stacking energy: -57.619 Base-Backbone interact. energy: -0.584 local terms energy: -62.014935 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -357.936217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.936217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.936217 (E_RNA) where: Base-Base interactions energy: -249.116 where: short stacking energy: -95.797 Base-Backbone interact. energy: -0.124 local terms energy: -108.696978 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -356.717503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.717503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.717503 (E_RNA) where: Base-Base interactions energy: -248.712 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.238 local terms energy: -107.768298 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -350.713647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.713647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.713647 (E_RNA) where: Base-Base interactions energy: -244.140 where: short stacking energy: -86.946 Base-Backbone interact. energy: -1.166 local terms energy: -105.407129 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -350.362619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.362619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.362619 (E_RNA) where: Base-Base interactions energy: -243.243 where: short stacking energy: -88.310 Base-Backbone interact. energy: -0.764 local terms energy: -106.355578 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -326.817224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.817224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.817224 (E_RNA) where: Base-Base interactions energy: -211.926 where: short stacking energy: -90.802 Base-Backbone interact. energy: -0.014 local terms energy: -114.876644 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -295.346261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.346261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.346261 (E_RNA) where: Base-Base interactions energy: -200.563 where: short stacking energy: -89.210 Base-Backbone interact. energy: -0.247 local terms energy: -94.536897 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -18.023 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: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -273.137668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.137668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.137668 (E_RNA) where: Base-Base interactions energy: -177.668 where: short stacking energy: -73.537 Base-Backbone interact. energy: -0.283 local terms energy: -95.186692 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -266.907100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.907100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.907100 (E_RNA) where: Base-Base interactions energy: -177.010 where: short stacking energy: -76.622 Base-Backbone interact. energy: -0.966 local terms energy: -88.930913 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -17.251 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: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -199.299920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.299920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.299920 (E_RNA) where: Base-Base interactions energy: -119.538 where: short stacking energy: -54.853 Base-Backbone interact. energy: 1.775 local terms energy: -81.536819 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -10.932 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: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -106.060909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.060909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.060909 (E_RNA) where: Base-Base interactions energy: -31.671 where: short stacking energy: -31.671 Base-Backbone interact. energy: -0.250 local terms energy: -74.140601 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: 0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -366.446129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.446129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.446129 (E_RNA) where: Base-Base interactions energy: -260.236 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.076 local terms energy: -106.134239 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -358.300374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.300374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.300374 (E_RNA) where: Base-Base interactions energy: -250.421 where: short stacking energy: -102.363 Base-Backbone interact. energy: -0.229 local terms energy: -107.649861 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -354.176835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.176835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.176835 (E_RNA) where: Base-Base interactions energy: -253.132 where: short stacking energy: -92.687 Base-Backbone interact. energy: -0.307 local terms energy: -100.737400 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -359.524529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.524529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.524529 (E_RNA) where: Base-Base interactions energy: -261.433 where: short stacking energy: -101.535 Base-Backbone interact. energy: 1.831 local terms energy: -99.922148 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -328.880531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.880531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.880531 (E_RNA) where: Base-Base interactions energy: -221.277 where: short stacking energy: -97.383 Base-Backbone interact. energy: -0.803 local terms energy: -106.800196 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -287.438410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.438410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.438410 (E_RNA) where: Base-Base interactions energy: -187.848 where: short stacking energy: -77.357 Base-Backbone interact. energy: 0.411 local terms energy: -100.001823 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -287.703318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.703318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.703318 (E_RNA) where: Base-Base interactions energy: -192.505 where: short stacking energy: -81.829 Base-Backbone interact. energy: -0.280 local terms energy: -94.918503 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -239.689679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.689679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.689679 (E_RNA) where: Base-Base interactions energy: -154.276 where: short stacking energy: -66.793 Base-Backbone interact. energy: 0.681 local terms energy: -86.094671 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -207.591216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.591216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.591216 (E_RNA) where: Base-Base interactions energy: -127.347 where: short stacking energy: -52.847 Base-Backbone interact. energy: -0.381 local terms energy: -79.863617 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -120.999451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.999451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.999451 (E_RNA) where: Base-Base interactions energy: -36.147 where: short stacking energy: -29.684 Base-Backbone interact. energy: -0.193 local terms energy: -84.659971 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -369.601233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.601233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.601233 (E_RNA) where: Base-Base interactions energy: -257.649 where: short stacking energy: -109.279 Base-Backbone interact. energy: 0.181 local terms energy: -112.133086 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -354.608720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.608720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.608720 (E_RNA) where: Base-Base interactions energy: -245.387 where: short stacking energy: -100.864 Base-Backbone interact. energy: -0.325 local terms energy: -108.896126 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -25.332 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: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -371.092701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.092701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.092701 (E_RNA) where: Base-Base interactions energy: -265.603 where: short stacking energy: -98.606 Base-Backbone interact. energy: 0.432 local terms energy: -105.921776 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -366.928688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.928688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.928688 (E_RNA) where: Base-Base interactions energy: -251.094 where: short stacking energy: -94.893 Base-Backbone interact. energy: 1.545 local terms energy: -117.380314 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -324.311376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.311376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.311376 (E_RNA) where: Base-Base interactions energy: -217.835 where: short stacking energy: -94.164 Base-Backbone interact. energy: -0.484 local terms energy: -105.992505 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -20.943 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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -313.746003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.746003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.746003 (E_RNA) where: Base-Base interactions energy: -216.952 where: short stacking energy: -95.608 Base-Backbone interact. energy: 0.255 local terms energy: -97.048476 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -21.056 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: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -298.159733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.159733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.159733 (E_RNA) where: Base-Base interactions energy: -211.400 where: short stacking energy: -85.513 Base-Backbone interact. energy: -0.557 local terms energy: -86.202717 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -246.436692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.436692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.436692 (E_RNA) where: Base-Base interactions energy: -151.237 where: short stacking energy: -71.044 Base-Backbone interact. energy: -0.653 local terms energy: -94.546943 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -20.476 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -197.219367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.219367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.219367 (E_RNA) where: Base-Base interactions energy: -119.815 where: short stacking energy: -48.063 Base-Backbone interact. energy: 0.718 local terms energy: -78.122622 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -121.332829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.332829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.332829 (E_RNA) where: Base-Base interactions energy: -56.543 where: short stacking energy: -47.883 Base-Backbone interact. energy: 1.988 local terms energy: -66.777232 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -0.817 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -363.782706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.782706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.782706 (E_RNA) where: Base-Base interactions energy: -256.016 where: short stacking energy: -98.147 Base-Backbone interact. energy: -0.119 local terms energy: -107.648026 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -370.550134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.550134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.550134 (E_RNA) where: Base-Base interactions energy: -268.420 where: short stacking energy: -98.915 Base-Backbone interact. energy: -0.497 local terms energy: -101.632239 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -349.992125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.992125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.992125 (E_RNA) where: Base-Base interactions energy: -246.072 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.035 local terms energy: -103.885219 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -365.025719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.025719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.025719 (E_RNA) where: Base-Base interactions energy: -252.278 where: short stacking energy: -93.469 Base-Backbone interact. energy: -0.780 local terms energy: -111.967613 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -324.338904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.338904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.338904 (E_RNA) where: Base-Base interactions energy: -218.833 where: short stacking energy: -89.477 Base-Backbone interact. energy: -1.210 local terms energy: -104.295889 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -312.358531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.358531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.358531 (E_RNA) where: Base-Base interactions energy: -207.225 where: short stacking energy: -86.505 Base-Backbone interact. energy: -0.034 local terms energy: -105.100063 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -23.954 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -291.987943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.987943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.987943 (E_RNA) where: Base-Base interactions energy: -197.287 where: short stacking energy: -77.628 Base-Backbone interact. energy: 0.196 local terms energy: -94.896415 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -16.135 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: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -243.679500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.679500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.679500 (E_RNA) where: Base-Base interactions energy: -148.878 where: short stacking energy: -70.470 Base-Backbone interact. energy: -0.275 local terms energy: -94.525944 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -190.267871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.267871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.267871 (E_RNA) where: Base-Base interactions energy: -107.495 where: short stacking energy: -64.869 Base-Backbone interact. energy: -0.089 local terms energy: -82.683474 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -125.552561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.552561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.552561 (E_RNA) where: Base-Base interactions energy: -56.765 where: short stacking energy: -34.487 Base-Backbone interact. energy: 0.374 local terms energy: -69.161064 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: 2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -384.074823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.074823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.074823 (E_RNA) where: Base-Base interactions energy: -275.461 where: short stacking energy: -100.494 Base-Backbone interact. energy: 0.476 local terms energy: -109.089428 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -355.056813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.056813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.056813 (E_RNA) where: Base-Base interactions energy: -242.678 where: short stacking energy: -95.654 Base-Backbone interact. energy: -2.315 local terms energy: -110.064473 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -366.340899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.340899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.340899 (E_RNA) where: Base-Base interactions energy: -253.981 where: short stacking energy: -102.141 Base-Backbone interact. energy: -1.990 local terms energy: -110.370665 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -345.556847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.556847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.556847 (E_RNA) where: Base-Base interactions energy: -239.089 where: short stacking energy: -90.694 Base-Backbone interact. energy: -0.627 local terms energy: -105.840427 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -308.386394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.386394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.386394 (E_RNA) where: Base-Base interactions energy: -205.560 where: short stacking energy: -79.858 Base-Backbone interact. energy: 0.110 local terms energy: -102.936331 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -320.640514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.640514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.640514 (E_RNA) where: Base-Base interactions energy: -219.129 where: short stacking energy: -96.484 Base-Backbone interact. energy: -0.424 local terms energy: -101.086975 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -310.845189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.845189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.845189 (E_RNA) where: Base-Base interactions energy: -214.079 where: short stacking energy: -104.708 Base-Backbone interact. energy: -0.083 local terms energy: -96.682410 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -236.539733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.539733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.539733 (E_RNA) where: Base-Base interactions energy: -146.567 where: short stacking energy: -69.794 Base-Backbone interact. energy: -0.453 local terms energy: -89.520138 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -187.423584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.423584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.423584 (E_RNA) where: Base-Base interactions energy: -103.317 where: short stacking energy: -68.906 Base-Backbone interact. energy: 2.868 local terms energy: -86.974344 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -114.461097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.461097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.461097 (E_RNA) where: Base-Base interactions energy: -38.458 where: short stacking energy: -32.503 Base-Backbone interact. energy: -0.270 local terms energy: -75.733441 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -375.834113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.834113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.834113 (E_RNA) where: Base-Base interactions energy: -259.314 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.279 local terms energy: -116.241622 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -26.577 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: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -351.603219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.603219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.603219 (E_RNA) where: Base-Base interactions energy: -236.426 where: short stacking energy: -96.205 Base-Backbone interact. energy: -0.125 local terms energy: -115.051479 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -23.813 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: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -377.066885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.066885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.066885 (E_RNA) where: Base-Base interactions energy: -261.133 where: short stacking energy: -95.128 Base-Backbone interact. energy: -0.231 local terms energy: -115.702292 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -323.452843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.452843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.452843 (E_RNA) where: Base-Base interactions energy: -218.031 where: short stacking energy: -90.991 Base-Backbone interact. energy: 0.094 local terms energy: -105.515357 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -336.141657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.141657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.141657 (E_RNA) where: Base-Base interactions energy: -242.479 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.227 local terms energy: -93.435827 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -19.314 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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -317.917050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.917050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.917050 (E_RNA) where: Base-Base interactions energy: -214.122 where: short stacking energy: -84.566 Base-Backbone interact. energy: 1.236 local terms energy: -105.031440 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -301.056134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.056134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.056134 (E_RNA) where: Base-Base interactions energy: -201.246 where: short stacking energy: -79.670 Base-Backbone interact. energy: -0.550 local terms energy: -99.259988 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -221.824701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.824701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.824701 (E_RNA) where: Base-Base interactions energy: -141.575 where: short stacking energy: -60.356 Base-Backbone interact. energy: 0.721 local terms energy: -80.970648 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -8.646 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -10.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -240.911715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.911715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.911715 (E_RNA) where: Base-Base interactions energy: -158.355 where: short stacking energy: -59.640 Base-Backbone interact. energy: -0.765 local terms energy: -81.791927 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -106.190502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.190502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.190502 (E_RNA) where: Base-Base interactions energy: -37.052 where: short stacking energy: -16.639 Base-Backbone interact. energy: 1.728 local terms energy: -70.867279 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: 6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -371.939880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.939880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939880 (E_RNA) where: Base-Base interactions energy: -255.203 where: short stacking energy: -98.206 Base-Backbone interact. energy: -1.342 local terms energy: -115.394476 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -375.548545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.548545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.548545 (E_RNA) where: Base-Base interactions energy: -258.070 where: short stacking energy: -104.746 Base-Backbone interact. energy: -0.135 local terms energy: -117.343651 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -358.601236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.601236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.601236 (E_RNA) where: Base-Base interactions energy: -245.712 where: short stacking energy: -89.795 Base-Backbone interact. energy: -0.176 local terms energy: -112.712855 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -319.963061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.963061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.963061 (E_RNA) where: Base-Base interactions energy: -217.018 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.955 local terms energy: -101.989890 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -330.237972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.237972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.237972 (E_RNA) where: Base-Base interactions energy: -227.929 where: short stacking energy: -91.344 Base-Backbone interact. energy: 0.196 local terms energy: -102.504749 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -337.846681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.846681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.846681 (E_RNA) where: Base-Base interactions energy: -246.084 where: short stacking energy: -95.272 Base-Backbone interact. energy: -1.486 local terms energy: -90.276785 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -307.859077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.859077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.859077 (E_RNA) where: Base-Base interactions energy: -202.327 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.109 local terms energy: -105.422815 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -244.317929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.317929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.317929 (E_RNA) where: Base-Base interactions energy: -153.189 where: short stacking energy: -74.369 Base-Backbone interact. energy: -0.659 local terms energy: -90.469197 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -22.351 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: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -259.711978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.711978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.711978 (E_RNA) where: Base-Base interactions energy: -177.642 where: short stacking energy: -60.250 Base-Backbone interact. energy: -0.185 local terms energy: -81.885406 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -121.960947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.960947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.960947 (E_RNA) where: Base-Base interactions energy: -40.841 where: short stacking energy: -40.841 Base-Backbone interact. energy: -0.348 local terms energy: -80.771759 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -367.553428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.553428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.553428 (E_RNA) where: Base-Base interactions energy: -249.172 where: short stacking energy: -98.210 Base-Backbone interact. energy: -0.115 local terms energy: -118.265768 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -369.226782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.226782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.226782 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -102.825 Base-Backbone interact. energy: -0.336 local terms energy: -107.765833 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -362.022267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.022267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.022267 (E_RNA) where: Base-Base interactions energy: -251.966 where: short stacking energy: -101.755 Base-Backbone interact. energy: -0.874 local terms energy: -109.182258 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -24.998 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -328.447873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.447873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.447873 (E_RNA) where: Base-Base interactions energy: -219.593 where: short stacking energy: -99.309 Base-Backbone interact. energy: -1.052 local terms energy: -107.803090 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -315.760479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.760479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.760479 (E_RNA) where: Base-Base interactions energy: -211.042 where: short stacking energy: -86.329 Base-Backbone interact. energy: -1.987 local terms energy: -102.731682 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -23.413 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -327.114987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.114987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.114987 (E_RNA) where: Base-Base interactions energy: -227.149 where: short stacking energy: -103.719 Base-Backbone interact. energy: -0.111 local terms energy: -99.855023 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -28.576 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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -321.310566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.310566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.310566 (E_RNA) where: Base-Base interactions energy: -223.976 where: short stacking energy: -89.527 Base-Backbone interact. energy: -0.238 local terms energy: -97.096679 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -288.651709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.651709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.651709 (E_RNA) where: Base-Base interactions energy: -199.927 where: short stacking energy: -72.310 Base-Backbone interact. energy: -0.645 local terms energy: -88.079085 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -244.632812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.632812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.632812 (E_RNA) where: Base-Base interactions energy: -151.277 where: short stacking energy: -70.424 Base-Backbone interact. energy: -0.052 local terms energy: -93.303337 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -118.423346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.423346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.423346 (E_RNA) where: Base-Base interactions energy: -39.752 where: short stacking energy: -36.446 Base-Backbone interact. energy: 0.249 local terms energy: -78.920972 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -381.513022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.513022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.513022 (E_RNA) where: Base-Base interactions energy: -268.636 where: short stacking energy: -104.684 Base-Backbone interact. energy: -0.241 local terms energy: -112.636045 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -28.385 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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -361.050149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.050149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.050149 (E_RNA) where: Base-Base interactions energy: -252.091 where: short stacking energy: -103.148 Base-Backbone interact. energy: -0.646 local terms energy: -108.313563 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -359.002133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.002133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.002133 (E_RNA) where: Base-Base interactions energy: -249.991 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.390 local terms energy: -108.621307 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -333.694175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.694175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.694175 (E_RNA) where: Base-Base interactions energy: -232.082 where: short stacking energy: -104.236 Base-Backbone interact. energy: -1.824 local terms energy: -99.788694 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -319.904337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.904337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.904337 (E_RNA) where: Base-Base interactions energy: -221.855 where: short stacking energy: -88.281 Base-Backbone interact. energy: -0.022 local terms energy: -98.026959 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -24.764 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: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -305.417874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.417874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.417874 (E_RNA) where: Base-Base interactions energy: -204.785 where: short stacking energy: -90.428 Base-Backbone interact. energy: -1.155 local terms energy: -99.478287 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -20.896 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: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -311.711316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.711316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.711316 (E_RNA) where: Base-Base interactions energy: -222.278 where: short stacking energy: -80.956 Base-Backbone interact. energy: -0.047 local terms energy: -89.386444 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -326.470553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.470553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.470553 (E_RNA) where: Base-Base interactions energy: -234.357 where: short stacking energy: -91.563 Base-Backbone interact. energy: -0.273 local terms energy: -91.840302 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -228.260784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.260784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.260784 (E_RNA) where: Base-Base interactions energy: -150.025 where: short stacking energy: -68.024 Base-Backbone interact. energy: 1.077 local terms energy: -79.313019 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -6.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -114.932022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.932022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.932022 (E_RNA) where: Base-Base interactions energy: -45.843 where: short stacking energy: -40.979 Base-Backbone interact. energy: 3.532 local terms energy: -72.621215 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -7.933 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: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -376.225358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.225358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.225358 (E_RNA) where: Base-Base interactions energy: -261.696 where: short stacking energy: -96.854 Base-Backbone interact. energy: -0.854 local terms energy: -113.675180 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -365.006427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.006427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.006427 (E_RNA) where: Base-Base interactions energy: -260.068 where: short stacking energy: -112.758 Base-Backbone interact. energy: -0.073 local terms energy: -104.866219 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -356.518981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.518981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.518981 (E_RNA) where: Base-Base interactions energy: -249.696 where: short stacking energy: -103.430 Base-Backbone interact. energy: -0.999 local terms energy: -105.823966 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -317.981153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.981153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.981153 (E_RNA) where: Base-Base interactions energy: -212.399 where: short stacking energy: -83.924 Base-Backbone interact. energy: -0.346 local terms energy: -105.235872 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -21.456 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -316.138287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.138287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.138287 (E_RNA) where: Base-Base interactions energy: -218.465 where: short stacking energy: -95.585 Base-Backbone interact. energy: -0.562 local terms energy: -97.111730 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -322.447690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.447690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.447690 (E_RNA) where: Base-Base interactions energy: -222.695 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.148 local terms energy: -99.604888 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -291.776595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.776595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.776595 (E_RNA) where: Base-Base interactions energy: -198.983 where: short stacking energy: -88.591 Base-Backbone interact. energy: -0.743 local terms energy: -92.050299 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -20.235 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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -277.488496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.488496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.488496 (E_RNA) where: Base-Base interactions energy: -183.128 where: short stacking energy: -65.935 Base-Backbone interact. energy: -1.018 local terms energy: -93.342128 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -14.114 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: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -225.784030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.784030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.784030 (E_RNA) where: Base-Base interactions energy: -148.255 where: short stacking energy: -62.573 Base-Backbone interact. energy: -0.958 local terms energy: -76.570578 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -127.242772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.242772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.242772 (E_RNA) where: Base-Base interactions energy: -58.411 where: short stacking energy: -43.873 Base-Backbone interact. energy: 0.719 local terms energy: -69.550487 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -7.166 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -376.928546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.928546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.928546 (E_RNA) where: Base-Base interactions energy: -255.710 where: short stacking energy: -103.743 Base-Backbone interact. energy: 0.506 local terms energy: -121.724380 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -27.946 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -379.614938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.614938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.614938 (E_RNA) where: Base-Base interactions energy: -265.769 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.109 local terms energy: -113.737309 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -335.688616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.688616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.688616 (E_RNA) where: Base-Base interactions energy: -222.666 where: short stacking energy: -109.071 Base-Backbone interact. energy: -0.010 local terms energy: -113.012595 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -361.961273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.961273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.961273 (E_RNA) where: Base-Base interactions energy: -247.873 where: short stacking energy: -95.589 Base-Backbone interact. energy: 0.968 local terms energy: -115.055685 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -23.469 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -333.816686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.816686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.816686 (E_RNA) where: Base-Base interactions energy: -229.493 where: short stacking energy: -97.852 Base-Backbone interact. energy: -0.330 local terms energy: -103.994230 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -29.026 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: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -316.042150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.042150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.042150 (E_RNA) where: Base-Base interactions energy: -212.462 where: short stacking energy: -91.222 Base-Backbone interact. energy: -0.056 local terms energy: -103.523930 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -291.305912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.305912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.305912 (E_RNA) where: Base-Base interactions energy: -209.688 where: short stacking energy: -78.384 Base-Backbone interact. energy: 0.868 local terms energy: -82.486409 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -262.993992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.993992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.993992 (E_RNA) where: Base-Base interactions energy: -167.109 where: short stacking energy: -71.417 Base-Backbone interact. energy: -0.730 local terms energy: -95.154623 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -246.784628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.784628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.784628 (E_RNA) where: Base-Base interactions energy: -154.449 where: short stacking energy: -74.108 Base-Backbone interact. energy: -0.086 local terms energy: -92.249565 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -15.149 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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -134.337399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.337399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.337399 (E_RNA) where: Base-Base interactions energy: -74.191 where: short stacking energy: -49.013 Base-Backbone interact. energy: 0.269 local terms energy: -60.415342 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -9.726 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -362.816997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.816997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.816997 (E_RNA) where: Base-Base interactions energy: -248.645 where: short stacking energy: -90.887 Base-Backbone interact. energy: 0.176 local terms energy: -114.348388 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -20.506 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -350.869755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.869755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.869755 (E_RNA) where: Base-Base interactions energy: -234.452 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.632 local terms energy: -115.785306 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -364.755768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.755768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.755768 (E_RNA) where: Base-Base interactions energy: -260.605 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.461 local terms energy: -103.690318 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -353.466326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.466326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.466326 (E_RNA) where: Base-Base interactions energy: -245.638 where: short stacking energy: -95.202 Base-Backbone interact. energy: -0.265 local terms energy: -107.563878 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -26.833 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: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -340.016660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.016660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.016660 (E_RNA) where: Base-Base interactions energy: -235.993 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.409 local terms energy: -103.614935 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -308.396181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.396181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.396181 (E_RNA) where: Base-Base interactions energy: -208.219 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.186 local terms energy: -99.990669 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -299.253696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.253696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.253696 (E_RNA) where: Base-Base interactions energy: -199.027 where: short stacking energy: -77.140 Base-Backbone interact. energy: -0.047 local terms energy: -100.180422 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -318.292579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.292579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.292579 (E_RNA) where: Base-Base interactions energy: -218.078 where: short stacking energy: -96.833 Base-Backbone interact. energy: -0.160 local terms energy: -100.054192 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -242.711873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.711873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.711873 (E_RNA) where: Base-Base interactions energy: -167.820 where: short stacking energy: -65.971 Base-Backbone interact. energy: -0.740 local terms energy: -74.150913 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -9.870 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: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -130.657554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.657554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.657554 (E_RNA) where: Base-Base interactions energy: -59.363 where: short stacking energy: -36.653 Base-Backbone interact. energy: -0.508 local terms energy: -70.786633 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -358.668790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.668790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.668790 (E_RNA) where: Base-Base interactions energy: -241.777 where: short stacking energy: -107.445 Base-Backbone interact. energy: -0.958 local terms energy: -115.933403 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -365.997868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.997868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.997868 (E_RNA) where: Base-Base interactions energy: -256.250 where: short stacking energy: -104.570 Base-Backbone interact. energy: -0.558 local terms energy: -109.190125 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -23.664 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: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -354.813456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.813456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.813456 (E_RNA) where: Base-Base interactions energy: -249.176 where: short stacking energy: -92.687 Base-Backbone interact. energy: 0.335 local terms energy: -105.973333 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -21.962 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -352.958686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.958686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.958686 (E_RNA) where: Base-Base interactions energy: -244.639 where: short stacking energy: -100.422 Base-Backbone interact. energy: -0.217 local terms energy: -108.102786 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -25.304 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -335.687194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.687194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.687194 (E_RNA) where: Base-Base interactions energy: -233.252 where: short stacking energy: -93.010 Base-Backbone interact. energy: -0.064 local terms energy: -102.371743 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -23.224 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: 424 Temperature: 1.150000 Total energy: -307.700955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.700955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.700955 (E_RNA) where: Base-Base interactions energy: -199.347 where: short stacking energy: -82.541 Base-Backbone interact. energy: -0.080 local terms energy: -108.274366 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -310.488909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.488909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.488909 (E_RNA) where: Base-Base interactions energy: -201.898 where: short stacking energy: -88.828 Base-Backbone interact. energy: -0.380 local terms energy: -108.211202 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -300.433293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.433293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.433293 (E_RNA) where: Base-Base interactions energy: -201.163 where: short stacking energy: -90.584 Base-Backbone interact. energy: -0.848 local terms energy: -98.423258 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -235.006766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.006766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.006766 (E_RNA) where: Base-Base interactions energy: -151.958 where: short stacking energy: -60.912 Base-Backbone interact. energy: -0.522 local terms energy: -82.527380 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -100.693906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.693906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.693906 (E_RNA) where: Base-Base interactions energy: -34.217 where: short stacking energy: -31.232 Base-Backbone interact. energy: -0.738 local terms energy: -65.738740 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: 2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -353.071343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.071343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.071343 (E_RNA) where: Base-Base interactions energy: -231.783 where: short stacking energy: -106.375 Base-Backbone interact. energy: -1.443 local terms energy: -119.845137 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -358.230392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.230392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.230392 (E_RNA) where: Base-Base interactions energy: -247.771 where: short stacking energy: -99.889 Base-Backbone interact. energy: -0.196 local terms energy: -110.263399 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -346.468482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.468482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.468482 (E_RNA) where: Base-Base interactions energy: -240.636 where: short stacking energy: -91.498 Base-Backbone interact. energy: 1.220 local terms energy: -107.052365 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -352.471316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.471316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.471316 (E_RNA) where: Base-Base interactions energy: -245.800 where: short stacking energy: -97.829 Base-Backbone interact. energy: -1.092 local terms energy: -105.579751 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -343.119056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.119056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.119056 (E_RNA) where: Base-Base interactions energy: -236.139 where: short stacking energy: -86.743 Base-Backbone interact. energy: -0.492 local terms energy: -106.487622 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -304.412836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.412836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.412836 (E_RNA) where: Base-Base interactions energy: -198.919 where: short stacking energy: -85.884 Base-Backbone interact. energy: -0.195 local terms energy: -105.298960 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -14.097 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: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -304.531711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.531711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.531711 (E_RNA) where: Base-Base interactions energy: -208.686 where: short stacking energy: -91.501 Base-Backbone interact. energy: -0.060 local terms energy: -95.786008 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -300.008545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.008545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.008545 (E_RNA) where: Base-Base interactions energy: -213.525 where: short stacking energy: -92.171 Base-Backbone interact. energy: 1.793 local terms energy: -88.276842 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -22.506 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -235.417207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.417207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.417207 (E_RNA) where: Base-Base interactions energy: -148.487 where: short stacking energy: -63.184 Base-Backbone interact. energy: -0.277 local terms energy: -86.653907 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -113.636519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.636519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.636519 (E_RNA) where: Base-Base interactions energy: -45.637 where: short stacking energy: -45.637 Base-Backbone interact. energy: -0.007 local terms energy: -67.992013 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -365.015676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.015676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.015676 (E_RNA) where: Base-Base interactions energy: -258.699 where: short stacking energy: -101.710 Base-Backbone interact. energy: -0.405 local terms energy: -105.912245 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -348.022412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.022412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.022412 (E_RNA) where: Base-Base interactions energy: -234.674 where: short stacking energy: -101.246 Base-Backbone interact. energy: -0.011 local terms energy: -113.337362 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -359.176358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.176358 (E_RNA) where: Base-Base interactions energy: -251.903 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.849 local terms energy: -106.423923 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -343.637903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.637903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.637903 (E_RNA) where: Base-Base interactions energy: -238.559 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.196 local terms energy: -104.883450 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -342.007036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.007036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.007036 (E_RNA) where: Base-Base interactions energy: -243.235 where: short stacking energy: -92.797 Base-Backbone interact. energy: -0.168 local terms energy: -98.604588 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -307.873932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.873932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.873932 (E_RNA) where: Base-Base interactions energy: -218.145 where: short stacking energy: -91.970 Base-Backbone interact. energy: -0.101 local terms energy: -89.628286 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -300.117697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.117697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.117697 (E_RNA) where: Base-Base interactions energy: -209.603 where: short stacking energy: -89.983 Base-Backbone interact. energy: 0.607 local terms energy: -91.122610 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -21.153 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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -272.510373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.510373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.510373 (E_RNA) where: Base-Base interactions energy: -183.208 where: short stacking energy: -80.928 Base-Backbone interact. energy: -0.175 local terms energy: -89.127229 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -236.485093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.485093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.485093 (E_RNA) where: Base-Base interactions energy: -156.012 where: short stacking energy: -71.567 Base-Backbone interact. energy: -0.364 local terms energy: -80.109523 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -105.364867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.364867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.364867 (E_RNA) where: Base-Base interactions energy: -32.006 where: short stacking energy: -30.882 Base-Backbone interact. energy: 0.786 local terms energy: -74.144694 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: 2.203 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: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -353.576966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.576966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.576966 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -93.751 Base-Backbone interact. energy: -0.473 local terms energy: -111.944589 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -368.467292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.467292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.467292 (E_RNA) where: Base-Base interactions energy: -262.348 where: short stacking energy: -97.272 Base-Backbone interact. energy: -0.474 local terms energy: -105.645505 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -352.208516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.208516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.208516 (E_RNA) where: Base-Base interactions energy: -230.376 where: short stacking energy: -100.507 Base-Backbone interact. energy: -1.687 local terms energy: -120.145579 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -341.102403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.102403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.102403 (E_RNA) where: Base-Base interactions energy: -229.599 where: short stacking energy: -88.445 Base-Backbone interact. energy: -0.305 local terms energy: -111.198429 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -345.117639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.117639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.117639 (E_RNA) where: Base-Base interactions energy: -241.678 where: short stacking energy: -98.654 Base-Backbone interact. energy: -0.169 local terms energy: -103.270280 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -319.196132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.196132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.196132 (E_RNA) where: Base-Base interactions energy: -221.012 where: short stacking energy: -98.501 Base-Backbone interact. energy: -0.080 local terms energy: -98.103385 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -298.002198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.002198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.002198 (E_RNA) where: Base-Base interactions energy: -201.033 where: short stacking energy: -89.617 Base-Backbone interact. energy: -0.592 local terms energy: -96.376700 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -298.479931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.479931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.479931 (E_RNA) where: Base-Base interactions energy: -205.446 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.736 local terms energy: -92.297500 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -255.038673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.038673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.038673 (E_RNA) where: Base-Base interactions energy: -160.750 where: short stacking energy: -79.963 Base-Backbone interact. energy: -0.126 local terms energy: -94.162302 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -111.850686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.850686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.850686 (E_RNA) where: Base-Base interactions energy: -48.119 where: short stacking energy: -48.519 Base-Backbone interact. energy: -0.259 local terms energy: -63.472473 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -10.998 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -374.556099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.556099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.556099 (E_RNA) where: Base-Base interactions energy: -260.567 where: short stacking energy: -95.431 Base-Backbone interact. energy: -0.633 local terms energy: -113.356454 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -17.778 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: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -355.692870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.692870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.692870 (E_RNA) where: Base-Base interactions energy: -247.493 where: short stacking energy: -101.297 Base-Backbone interact. energy: -1.123 local terms energy: -107.076813 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -350.629750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.629750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.629750 (E_RNA) where: Base-Base interactions energy: -238.126 where: short stacking energy: -95.277 Base-Backbone interact. energy: -1.523 local terms energy: -110.980660 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -346.539018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.539018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.539018 (E_RNA) where: Base-Base interactions energy: -224.376 where: short stacking energy: -102.897 Base-Backbone interact. energy: -0.013 local terms energy: -122.149622 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -335.828284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.828284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.828284 (E_RNA) where: Base-Base interactions energy: -234.121 where: short stacking energy: -92.490 Base-Backbone interact. energy: -1.814 local terms energy: -99.893363 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -24.965 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: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -320.013504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.013504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.013504 (E_RNA) where: Base-Base interactions energy: -209.583 where: short stacking energy: -94.610 Base-Backbone interact. energy: 0.721 local terms energy: -111.151297 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -23.843 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: 428 Temperature: 1.200000 Total energy: -318.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.701162 (E_RNA) where: Base-Base interactions energy: -207.041 where: short stacking energy: -99.383 Base-Backbone interact. energy: -2.330 local terms energy: -109.329963 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -299.743923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.743923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.743923 (E_RNA) where: Base-Base interactions energy: -204.907 where: short stacking energy: -85.844 Base-Backbone interact. energy: -0.957 local terms energy: -93.879715 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -255.307747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.307747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.307747 (E_RNA) where: Base-Base interactions energy: -162.309 where: short stacking energy: -84.944 Base-Backbone interact. energy: -0.080 local terms energy: -92.918712 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -23.013 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: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -131.141826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.141826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.141826 (E_RNA) where: Base-Base interactions energy: -56.028 where: short stacking energy: -22.854 Base-Backbone interact. energy: 0.049 local terms energy: -75.162745 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -378.054390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.054390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.054390 (E_RNA) where: Base-Base interactions energy: -254.385 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.349 local terms energy: -123.320132 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -347.290314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.290314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.290314 (E_RNA) where: Base-Base interactions energy: -237.326 where: short stacking energy: -96.783 Base-Backbone interact. energy: -1.118 local terms energy: -108.846824 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -25.579 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -354.398677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.398677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.398677 (E_RNA) where: Base-Base interactions energy: -243.814 where: short stacking energy: -94.341 Base-Backbone interact. energy: -1.362 local terms energy: -109.221879 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -344.457551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.457551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.457551 (E_RNA) where: Base-Base interactions energy: -228.624 where: short stacking energy: -102.138 Base-Backbone interact. energy: -0.407 local terms energy: -115.426637 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -320.824214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.824214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.824214 (E_RNA) where: Base-Base interactions energy: -222.769 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.155 local terms energy: -97.900405 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -323.033023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.033023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.033023 (E_RNA) where: Base-Base interactions energy: -215.607 where: short stacking energy: -99.036 Base-Backbone interact. energy: -0.090 local terms energy: -107.335339 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -27.694 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: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -318.258608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.258608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.258608 (E_RNA) where: Base-Base interactions energy: -216.273 where: short stacking energy: -87.980 Base-Backbone interact. energy: 0.466 local terms energy: -102.451705 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -16.034 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -315.594197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.594197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.594197 (E_RNA) where: Base-Base interactions energy: -221.946 where: short stacking energy: -88.529 Base-Backbone interact. energy: -0.392 local terms energy: -93.257109 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -28.174 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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -240.077541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.077541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.077541 (E_RNA) where: Base-Base interactions energy: -152.862 where: short stacking energy: -70.272 Base-Backbone interact. energy: -0.273 local terms energy: -86.942562 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -13.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -147.174330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.174330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.174330 (E_RNA) where: Base-Base interactions energy: -77.885 where: short stacking energy: -48.577 Base-Backbone interact. energy: -0.183 local terms energy: -69.106514 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: 2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -378.222000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.222000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.222000 (E_RNA) where: Base-Base interactions energy: -266.008 where: short stacking energy: -102.588 Base-Backbone interact. energy: -0.978 local terms energy: -111.236561 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -357.316073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.316073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.316073 (E_RNA) where: Base-Base interactions energy: -247.042 where: short stacking energy: -98.342 Base-Backbone interact. energy: -1.625 local terms energy: -108.648899 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -356.449084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.449084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.449084 (E_RNA) where: Base-Base interactions energy: -243.465 where: short stacking energy: -112.344 Base-Backbone interact. energy: -3.879 local terms energy: -109.105068 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -353.102268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.102268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.102268 (E_RNA) where: Base-Base interactions energy: -244.771 where: short stacking energy: -105.884 Base-Backbone interact. energy: -0.784 local terms energy: -107.547372 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -336.985935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.985935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.985935 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -91.289 Base-Backbone interact. energy: -0.726 local terms energy: -97.842414 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -312.881821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.881821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.881821 (E_RNA) where: Base-Base interactions energy: -217.294 where: short stacking energy: -96.365 Base-Backbone interact. energy: -1.079 local terms energy: -94.509516 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -23.979 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: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -319.353687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.353687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.353687 (E_RNA) where: Base-Base interactions energy: -215.135 where: short stacking energy: -94.171 Base-Backbone interact. energy: -0.353 local terms energy: -103.866405 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -24.282 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -292.286802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.286802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.286802 (E_RNA) where: Base-Base interactions energy: -218.133 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.772 local terms energy: -73.381027 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -241.726497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.726497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.726497 (E_RNA) where: Base-Base interactions energy: -153.492 where: short stacking energy: -71.312 Base-Backbone interact. energy: 0.480 local terms energy: -88.714590 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -157.286338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.286338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.286338 (E_RNA) where: Base-Base interactions energy: -86.710 where: short stacking energy: -41.195 Base-Backbone interact. energy: 1.447 local terms energy: -72.023343 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -372.506933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.506933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.506933 (E_RNA) where: Base-Base interactions energy: -260.621 where: short stacking energy: -103.497 Base-Backbone interact. energy: 0.401 local terms energy: -112.287339 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -361.625576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.625576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.625576 (E_RNA) where: Base-Base interactions energy: -242.797 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.008 local terms energy: -118.820174 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -346.505676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.505676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.505676 (E_RNA) where: Base-Base interactions energy: -236.479 where: short stacking energy: -95.018 Base-Backbone interact. energy: -0.321 local terms energy: -109.705511 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -346.650805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.650805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.650805 (E_RNA) where: Base-Base interactions energy: -238.421 where: short stacking energy: -94.201 Base-Backbone interact. energy: -0.302 local terms energy: -107.927016 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -336.328340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.328340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.328340 (E_RNA) where: Base-Base interactions energy: -240.474 where: short stacking energy: -84.359 Base-Backbone interact. energy: -0.656 local terms energy: -95.198958 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -20.284 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: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -317.071973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.071973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.071973 (E_RNA) where: Base-Base interactions energy: -212.128 where: short stacking energy: -90.916 Base-Backbone interact. energy: -0.899 local terms energy: -104.044782 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -309.744799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.744799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.744799 (E_RNA) where: Base-Base interactions energy: -210.485 where: short stacking energy: -90.666 Base-Backbone interact. energy: -0.639 local terms energy: -98.621166 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -249.008310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.008310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.008310 (E_RNA) where: Base-Base interactions energy: -160.590 where: short stacking energy: -77.955 Base-Backbone interact. energy: -0.179 local terms energy: -88.239159 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -270.493110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.493110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.493110 (E_RNA) where: Base-Base interactions energy: -185.191 where: short stacking energy: -73.578 Base-Backbone interact. energy: -0.259 local terms energy: -85.042985 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -167.037174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.037174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.037174 (E_RNA) where: Base-Base interactions energy: -91.863 where: short stacking energy: -52.819 Base-Backbone interact. energy: -0.760 local terms energy: -74.414344 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -366.844496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.844496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.844496 (E_RNA) where: Base-Base interactions energy: -247.208 where: short stacking energy: -111.925 Base-Backbone interact. energy: -0.126 local terms energy: -119.510098 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -374.087599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.087599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.087599 (E_RNA) where: Base-Base interactions energy: -261.871 where: short stacking energy: -101.098 Base-Backbone interact. energy: -0.349 local terms energy: -111.867612 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -29.811 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: 432 Temperature: 1.000000 Total energy: -356.349901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.349901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.349901 (E_RNA) where: Base-Base interactions energy: -246.183 where: short stacking energy: -99.513 Base-Backbone interact. energy: -1.106 local terms energy: -109.060808 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -328.642149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.642149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.642149 (E_RNA) where: Base-Base interactions energy: -238.278 where: short stacking energy: -93.706 Base-Backbone interact. energy: 0.407 local terms energy: -90.771635 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -332.679979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.679979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.679979 (E_RNA) where: Base-Base interactions energy: -226.862 where: short stacking energy: -102.040 Base-Backbone interact. energy: -3.327 local terms energy: -102.491081 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -328.068209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.068209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.068209 (E_RNA) where: Base-Base interactions energy: -232.290 where: short stacking energy: -91.822 Base-Backbone interact. energy: -0.167 local terms energy: -95.610789 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -21.327 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: 432 Temperature: 1.200000 Total energy: -308.920753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.920753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.920753 (E_RNA) where: Base-Base interactions energy: -202.525 where: short stacking energy: -88.903 Base-Backbone interact. energy: -1.432 local terms energy: -104.964241 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -249.235123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.235123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.235123 (E_RNA) where: Base-Base interactions energy: -170.835 where: short stacking energy: -80.044 Base-Backbone interact. energy: -0.237 local terms energy: -78.163812 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -274.156720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.156720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.156720 (E_RNA) where: Base-Base interactions energy: -186.094 where: short stacking energy: -87.369 Base-Backbone interact. energy: 0.235 local terms energy: -88.297602 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -24.054 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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -158.011550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.011550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.011550 (E_RNA) where: Base-Base interactions energy: -83.563 where: short stacking energy: -50.873 Base-Backbone interact. energy: -0.509 local terms energy: -73.939003 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -368.564923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.564923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.564923 (E_RNA) where: Base-Base interactions energy: -257.423 where: short stacking energy: -108.131 Base-Backbone interact. energy: 0.212 local terms energy: -111.354425 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -362.660946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.660946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.660946 (E_RNA) where: Base-Base interactions energy: -251.250 where: short stacking energy: -87.397 Base-Backbone interact. energy: -0.861 local terms energy: -110.549204 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -363.408775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.408775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.408775 (E_RNA) where: Base-Base interactions energy: -245.022 where: short stacking energy: -90.705 Base-Backbone interact. energy: -0.410 local terms energy: -117.976383 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -331.795485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.795485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.795485 (E_RNA) where: Base-Base interactions energy: -230.384 where: short stacking energy: -94.646 Base-Backbone interact. energy: -0.417 local terms energy: -100.994441 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -341.355595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.355595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.355595 (E_RNA) where: Base-Base interactions energy: -234.216 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.585 local terms energy: -106.554568 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -315.469821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.469821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.469821 (E_RNA) where: Base-Base interactions energy: -211.163 where: short stacking energy: -96.813 Base-Backbone interact. energy: -0.675 local terms energy: -103.631658 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -26.527 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -299.898162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.898162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.898162 (E_RNA) where: Base-Base interactions energy: -204.390 where: short stacking energy: -89.767 Base-Backbone interact. energy: -0.436 local terms energy: -95.072355 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -298.749658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.749658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.749658 (E_RNA) where: Base-Base interactions energy: -197.865 where: short stacking energy: -79.592 Base-Backbone interact. energy: -0.335 local terms energy: -100.549411 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -248.340592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.340592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.340592 (E_RNA) where: Base-Base interactions energy: -162.702 where: short stacking energy: -62.411 Base-Backbone interact. energy: 0.104 local terms energy: -85.743344 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -111.455541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.455541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.455541 (E_RNA) where: Base-Base interactions energy: -40.074 where: short stacking energy: -38.715 Base-Backbone interact. energy: 0.449 local terms energy: -71.830293 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -376.548894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.548894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.548894 (E_RNA) where: Base-Base interactions energy: -253.861 where: short stacking energy: -121.215 Base-Backbone interact. energy: -0.809 local terms energy: -121.879097 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -354.428130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.428130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.428130 (E_RNA) where: Base-Base interactions energy: -241.514 where: short stacking energy: -101.826 Base-Backbone interact. energy: -0.136 local terms energy: -112.777461 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -30.745 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -332.910503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.910503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.910503 (E_RNA) where: Base-Base interactions energy: -225.000 where: short stacking energy: -100.418 Base-Backbone interact. energy: 0.661 local terms energy: -108.571578 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -357.506062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.506062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.506062 (E_RNA) where: Base-Base interactions energy: -262.210 where: short stacking energy: -102.784 Base-Backbone interact. energy: 0.148 local terms energy: -95.444326 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -350.047094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.047094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.047094 (E_RNA) where: Base-Base interactions energy: -234.966 where: short stacking energy: -92.166 Base-Backbone interact. energy: -0.999 local terms energy: -114.081678 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -311.711723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.711723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.711723 (E_RNA) where: Base-Base interactions energy: -213.055 where: short stacking energy: -93.961 Base-Backbone interact. energy: -0.508 local terms energy: -98.149384 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -301.692273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.692273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.692273 (E_RNA) where: Base-Base interactions energy: -211.879 where: short stacking energy: -84.388 Base-Backbone interact. energy: -0.427 local terms energy: -89.386307 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -306.730520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.730520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.730520 (E_RNA) where: Base-Base interactions energy: -211.495 where: short stacking energy: -90.838 Base-Backbone interact. energy: 0.627 local terms energy: -95.863223 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -235.338381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.338381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.338381 (E_RNA) where: Base-Base interactions energy: -158.666 where: short stacking energy: -69.629 Base-Backbone interact. energy: -0.265 local terms energy: -76.406859 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -120.921176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.921176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.921176 (E_RNA) where: Base-Base interactions energy: -45.624 where: short stacking energy: -34.711 Base-Backbone interact. energy: -0.279 local terms energy: -75.018421 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -361.724464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.724464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.724464 (E_RNA) where: Base-Base interactions energy: -240.522 where: short stacking energy: -112.241 Base-Backbone interact. energy: -0.657 local terms energy: -120.545188 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -370.013794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.013794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.013794 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.711 local terms energy: -116.097541 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -30.110 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -321.427320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.427320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.427320 (E_RNA) where: Base-Base interactions energy: -223.581 where: short stacking energy: -88.179 Base-Backbone interact. energy: -0.178 local terms energy: -97.667869 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -368.278922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.278922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.278922 (E_RNA) where: Base-Base interactions energy: -257.833 where: short stacking energy: -102.196 Base-Backbone interact. energy: 0.820 local terms energy: -111.265896 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -29.313 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: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -340.662762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.662762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.662762 (E_RNA) where: Base-Base interactions energy: -235.284 where: short stacking energy: -97.237 Base-Backbone interact. energy: -0.240 local terms energy: -105.138679 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -28.693 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: 435 Temperature: 1.150000 Total energy: -308.681399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.681399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.681399 (E_RNA) where: Base-Base interactions energy: -214.468 where: short stacking energy: -83.205 Base-Backbone interact. energy: 5.691 local terms energy: -99.904940 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -17.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -314.136804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.136804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.136804 (E_RNA) where: Base-Base interactions energy: -215.173 where: short stacking energy: -94.301 Base-Backbone interact. energy: -0.362 local terms energy: -98.601101 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -30.301 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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -250.905144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.905144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.905144 (E_RNA) where: Base-Base interactions energy: -157.851 where: short stacking energy: -81.224 Base-Backbone interact. energy: -0.058 local terms energy: -92.996238 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -21.391 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: 435 Temperature: 1.300000 Total energy: -268.425571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.425571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.425571 (E_RNA) where: Base-Base interactions energy: -180.520 where: short stacking energy: -65.304 Base-Backbone interact. energy: -0.204 local terms energy: -87.701045 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -106.529128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.529128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.529128 (E_RNA) where: Base-Base interactions energy: -42.976 where: short stacking energy: -23.357 Base-Backbone interact. energy: 0.109 local terms energy: -63.662186 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -364.148587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.148587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.148587 (E_RNA) where: Base-Base interactions energy: -249.033 where: short stacking energy: -100.131 Base-Backbone interact. energy: -0.292 local terms energy: -114.824023 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -361.127235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.127235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.127235 (E_RNA) where: Base-Base interactions energy: -244.027 where: short stacking energy: -113.290 Base-Backbone interact. energy: -0.381 local terms energy: -116.718880 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -370.033504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.033504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.033504 (E_RNA) where: Base-Base interactions energy: -254.672 where: short stacking energy: -100.058 Base-Backbone interact. energy: -0.381 local terms energy: -114.979931 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -328.100827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.100827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.100827 (E_RNA) where: Base-Base interactions energy: -222.048 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.883 local terms energy: -105.170109 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -341.832493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.832493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.832493 (E_RNA) where: Base-Base interactions energy: -233.787 where: short stacking energy: -87.143 Base-Backbone interact. energy: -1.256 local terms energy: -106.788731 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -325.571253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.571253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.571253 (E_RNA) where: Base-Base interactions energy: -225.258 where: short stacking energy: -92.393 Base-Backbone interact. energy: -0.492 local terms energy: -99.821788 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -25.489 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -310.562333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.562333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.562333 (E_RNA) where: Base-Base interactions energy: -210.663 where: short stacking energy: -93.140 Base-Backbone interact. energy: -0.543 local terms energy: -99.356521 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -251.905743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.905743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.905743 (E_RNA) where: Base-Base interactions energy: -151.019 where: short stacking energy: -73.401 Base-Backbone interact. energy: -0.233 local terms energy: -100.654367 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -234.141609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.141609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.141609 (E_RNA) where: Base-Base interactions energy: -152.342 where: short stacking energy: -69.802 Base-Backbone interact. energy: 1.158 local terms energy: -82.957620 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -13.682 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: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -113.279390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.279390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.279390 (E_RNA) where: Base-Base interactions energy: -55.817 where: short stacking energy: -51.143 Base-Backbone interact. energy: -0.242 local terms energy: -57.219764 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -359.077301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.077301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.077301 (E_RNA) where: Base-Base interactions energy: -242.199 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.895 local terms energy: -115.982659 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -23.192 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -369.523170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.523170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.523170 (E_RNA) where: Base-Base interactions energy: -258.358 where: short stacking energy: -103.120 Base-Backbone interact. energy: -0.350 local terms energy: -110.815347 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -341.350426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.350426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.350426 (E_RNA) where: Base-Base interactions energy: -230.798 where: short stacking energy: -105.594 Base-Backbone interact. energy: -0.807 local terms energy: -109.745131 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -356.039557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.039557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.039557 (E_RNA) where: Base-Base interactions energy: -248.765 where: short stacking energy: -98.725 Base-Backbone interact. energy: -0.178 local terms energy: -107.097184 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -320.212970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.212970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.212970 (E_RNA) where: Base-Base interactions energy: -221.278 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.164 local terms energy: -98.771431 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -22.802 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: 437 Temperature: 1.150000 Total energy: -315.346258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.346258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.346258 (E_RNA) where: Base-Base interactions energy: -216.561 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.443 local terms energy: -98.342004 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -310.286380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.286380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.286380 (E_RNA) where: Base-Base interactions energy: -210.504 where: short stacking energy: -88.685 Base-Backbone interact. energy: -0.364 local terms energy: -99.418760 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -223.036352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.036352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.036352 (E_RNA) where: Base-Base interactions energy: -145.515 where: short stacking energy: -71.053 Base-Backbone interact. energy: -0.343 local terms energy: -77.178953 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -238.077029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.077029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.077029 (E_RNA) where: Base-Base interactions energy: -148.289 where: short stacking energy: -69.258 Base-Backbone interact. energy: -1.974 local terms energy: -87.813933 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -2.448 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -123.714753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.714753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.714753 (E_RNA) where: Base-Base interactions energy: -52.226 where: short stacking energy: -50.893 Base-Backbone interact. energy: -0.378 local terms energy: -71.111057 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -385.389983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.389983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.389983 (E_RNA) where: Base-Base interactions energy: -270.953 where: short stacking energy: -105.662 Base-Backbone interact. energy: -0.441 local terms energy: -113.995403 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -25.751 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: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -368.065890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.065890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.065890 (E_RNA) where: Base-Base interactions energy: -248.341 where: short stacking energy: -94.896 Base-Backbone interact. energy: -2.558 local terms energy: -117.166974 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -351.220290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.220290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.220290 (E_RNA) where: Base-Base interactions energy: -240.996 where: short stacking energy: -89.712 Base-Backbone interact. energy: -0.319 local terms energy: -109.905934 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -321.529590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.529590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.529590 (E_RNA) where: Base-Base interactions energy: -217.013 where: short stacking energy: -94.385 Base-Backbone interact. energy: -0.074 local terms energy: -104.442626 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -325.535537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.535537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.535537 (E_RNA) where: Base-Base interactions energy: -215.802 where: short stacking energy: -96.819 Base-Backbone interact. energy: -0.311 local terms energy: -109.422007 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -322.511471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.511471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.511471 (E_RNA) where: Base-Base interactions energy: -222.874 where: short stacking energy: -98.933 Base-Backbone interact. energy: -0.208 local terms energy: -99.429192 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -308.488966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.488966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.488966 (E_RNA) where: Base-Base interactions energy: -211.213 where: short stacking energy: -78.787 Base-Backbone interact. energy: -0.828 local terms energy: -96.447584 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -259.658013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.658013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.658013 (E_RNA) where: Base-Base interactions energy: -159.284 where: short stacking energy: -78.343 Base-Backbone interact. energy: -0.226 local terms energy: -100.147876 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -226.478409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.478409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.478409 (E_RNA) where: Base-Base interactions energy: -134.449 where: short stacking energy: -59.918 Base-Backbone interact. energy: -0.526 local terms energy: -91.503982 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -125.179511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.179511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.179511 (E_RNA) where: Base-Base interactions energy: -47.575 where: short stacking energy: -43.416 Base-Backbone interact. energy: -0.739 local terms energy: -76.865711 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -7.278 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: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -380.987048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.987048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.987048 (E_RNA) where: Base-Base interactions energy: -267.656 where: short stacking energy: -105.680 Base-Backbone interact. energy: -1.008 local terms energy: -112.323697 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -363.830739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.830739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.830739 (E_RNA) where: Base-Base interactions energy: -254.652 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.399 local terms energy: -108.779365 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -353.244042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.244042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.244042 (E_RNA) where: Base-Base interactions energy: -244.251 where: short stacking energy: -99.061 Base-Backbone interact. energy: -0.162 local terms energy: -108.831647 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -23.410 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -342.907957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.907957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.907957 (E_RNA) where: Base-Base interactions energy: -236.419 where: short stacking energy: -102.016 Base-Backbone interact. energy: 0.440 local terms energy: -106.928620 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -21.513 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: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -326.406259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.406259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.406259 (E_RNA) where: Base-Base interactions energy: -217.156 where: short stacking energy: -105.783 Base-Backbone interact. energy: -0.206 local terms energy: -109.044453 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -29.430 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: 439 Temperature: 1.150000 Total energy: -340.457301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.457301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.457301 (E_RNA) where: Base-Base interactions energy: -232.836 where: short stacking energy: -97.040 Base-Backbone interact. energy: -0.323 local terms energy: -107.298042 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -316.080371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.080371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.080371 (E_RNA) where: Base-Base interactions energy: -215.320 where: short stacking energy: -90.775 Base-Backbone interact. energy: -0.149 local terms energy: -100.611193 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -28.133 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -258.562810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.562810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.562810 (E_RNA) where: Base-Base interactions energy: -171.386 where: short stacking energy: -78.183 Base-Backbone interact. energy: -1.755 local terms energy: -85.421684 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -13.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -232.294689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.294689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.294689 (E_RNA) where: Base-Base interactions energy: -145.067 where: short stacking energy: -64.231 Base-Backbone interact. energy: -0.638 local terms energy: -86.589619 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -106.864683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.864683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.864683 (E_RNA) where: Base-Base interactions energy: -44.614 where: short stacking energy: -34.268 Base-Backbone interact. energy: -1.262 local terms energy: -60.987962 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -3.779 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: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -369.253713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.253713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.253713 (E_RNA) where: Base-Base interactions energy: -254.055 where: short stacking energy: -104.615 Base-Backbone interact. energy: -0.440 local terms energy: -114.757930 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -363.878126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.878126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.878126 (E_RNA) where: Base-Base interactions energy: -259.263 where: short stacking energy: -96.224 Base-Backbone interact. energy: -1.104 local terms energy: -103.511204 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -349.855560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.855560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.855560 (E_RNA) where: Base-Base interactions energy: -235.112 where: short stacking energy: -96.804 Base-Backbone interact. energy: -0.150 local terms energy: -114.593090 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -28.051 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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -328.047631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.047631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.047631 (E_RNA) where: Base-Base interactions energy: -216.068 where: short stacking energy: -92.035 Base-Backbone interact. energy: -0.153 local terms energy: -111.826056 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -326.938157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.938157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.938157 (E_RNA) where: Base-Base interactions energy: -230.000 where: short stacking energy: -105.273 Base-Backbone interact. energy: -0.226 local terms energy: -96.712166 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -26.934 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -321.514101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.514101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.514101 (E_RNA) where: Base-Base interactions energy: -222.908 where: short stacking energy: -98.809 Base-Backbone interact. energy: -0.280 local terms energy: -98.326240 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -265.727366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.727366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.727366 (E_RNA) where: Base-Base interactions energy: -169.327 where: short stacking energy: -80.530 Base-Backbone interact. energy: -0.144 local terms energy: -96.255908 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -297.239768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.239768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.239768 (E_RNA) where: Base-Base interactions energy: -211.429 where: short stacking energy: -82.222 Base-Backbone interact. energy: 1.046 local terms energy: -86.856773 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -231.671584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.671584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.671584 (E_RNA) where: Base-Base interactions energy: -143.010 where: short stacking energy: -68.156 Base-Backbone interact. energy: -0.359 local terms energy: -88.303534 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -119.149713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.149713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.149713 (E_RNA) where: Base-Base interactions energy: -44.348 where: short stacking energy: -44.348 Base-Backbone interact. energy: 0.491 local terms energy: -75.291778 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -367.512937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.512937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.512937 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -99.189 Base-Backbone interact. energy: -2.035 local terms energy: -113.964116 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -28.000 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -377.298463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.298463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.298463 (E_RNA) where: Base-Base interactions energy: -254.935 where: short stacking energy: -104.955 Base-Backbone interact. energy: 0.949 local terms energy: -123.312939 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -352.698462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.698462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.698462 (E_RNA) where: Base-Base interactions energy: -247.087 where: short stacking energy: -103.632 Base-Backbone interact. energy: -0.162 local terms energy: -105.450017 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -336.825988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.825988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.825988 (E_RNA) where: Base-Base interactions energy: -223.300 where: short stacking energy: -103.114 Base-Backbone interact. energy: -0.398 local terms energy: -113.127423 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -29.968 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: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -307.969514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.969514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.969514 (E_RNA) where: Base-Base interactions energy: -199.345 where: short stacking energy: -92.214 Base-Backbone interact. energy: -0.109 local terms energy: -108.516105 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -23.454 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: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -327.336040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.336040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.336040 (E_RNA) where: Base-Base interactions energy: -222.447 where: short stacking energy: -89.597 Base-Backbone interact. energy: -0.179 local terms energy: -104.709670 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -252.221640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.221640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.221640 (E_RNA) where: Base-Base interactions energy: -160.922 where: short stacking energy: -72.781 Base-Backbone interact. energy: -0.186 local terms energy: -91.113202 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -296.205039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.205039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.205039 (E_RNA) where: Base-Base interactions energy: -202.458 where: short stacking energy: -82.699 Base-Backbone interact. energy: -0.457 local terms energy: -93.290467 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -267.313927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.313927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.313927 (E_RNA) where: Base-Base interactions energy: -167.985 where: short stacking energy: -85.193 Base-Backbone interact. energy: -0.661 local terms energy: -98.667554 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -123.588756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.588756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.588756 (E_RNA) where: Base-Base interactions energy: -36.643 where: short stacking energy: -35.683 Base-Backbone interact. energy: 0.143 local terms energy: -87.088564 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -374.538500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.538500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.538500 (E_RNA) where: Base-Base interactions energy: -253.565 where: short stacking energy: -103.862 Base-Backbone interact. energy: -0.282 local terms energy: -120.692109 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -32.111 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -364.643539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.643539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.643539 (E_RNA) where: Base-Base interactions energy: -256.967 where: short stacking energy: -100.245 Base-Backbone interact. energy: -1.198 local terms energy: -106.477829 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -341.286999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.286999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.286999 (E_RNA) where: Base-Base interactions energy: -248.115 where: short stacking energy: -100.041 Base-Backbone interact. energy: -0.245 local terms energy: -92.927777 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -23.561 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -334.453027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.453027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.453027 (E_RNA) where: Base-Base interactions energy: -220.258 where: short stacking energy: -94.360 Base-Backbone interact. energy: -0.305 local terms energy: -113.890003 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -328.542095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.542095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.542095 (E_RNA) where: Base-Base interactions energy: -226.708 where: short stacking energy: -104.344 Base-Backbone interact. energy: -0.161 local terms energy: -101.673024 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -316.560685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.560685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.560685 (E_RNA) where: Base-Base interactions energy: -212.838 where: short stacking energy: -89.700 Base-Backbone interact. energy: -0.084 local terms energy: -103.638660 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -289.206448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.206448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.206448 (E_RNA) where: Base-Base interactions energy: -194.310 where: short stacking energy: -83.799 Base-Backbone interact. energy: -0.306 local terms energy: -94.590661 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -251.201715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.201715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.201715 (E_RNA) where: Base-Base interactions energy: -165.284 where: short stacking energy: -77.348 Base-Backbone interact. energy: 0.233 local terms energy: -86.151368 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -17.615 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: 442 Temperature: 1.300000 Total energy: -251.147804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.147804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.147804 (E_RNA) where: Base-Base interactions energy: -162.260 where: short stacking energy: -77.900 Base-Backbone interact. energy: -0.338 local terms energy: -88.549534 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -120.330688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.330688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.330688 (E_RNA) where: Base-Base interactions energy: -58.015 where: short stacking energy: -48.692 Base-Backbone interact. energy: 2.846 local terms energy: -65.161339 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -373.476317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.476317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.476317 (E_RNA) where: Base-Base interactions energy: -251.614 where: short stacking energy: -101.730 Base-Backbone interact. energy: -0.698 local terms energy: -121.164756 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -369.685728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.685728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.685728 (E_RNA) where: Base-Base interactions energy: -259.576 where: short stacking energy: -98.977 Base-Backbone interact. energy: -0.376 local terms energy: -109.734212 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -344.765464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.765464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.765464 (E_RNA) where: Base-Base interactions energy: -244.266 where: short stacking energy: -96.737 Base-Backbone interact. energy: 0.138 local terms energy: -100.636712 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -333.851244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.851244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.851244 (E_RNA) where: Base-Base interactions energy: -236.692 where: short stacking energy: -93.219 Base-Backbone interact. energy: -0.519 local terms energy: -96.640615 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -330.567358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.567358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.567358 (E_RNA) where: Base-Base interactions energy: -214.852 where: short stacking energy: -87.315 Base-Backbone interact. energy: -0.643 local terms energy: -115.072887 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -325.103884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.103884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.103884 (E_RNA) where: Base-Base interactions energy: -219.358 where: short stacking energy: -101.370 Base-Backbone interact. energy: -0.011 local terms energy: -105.734711 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -27.107 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: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -269.942521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.942521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.942521 (E_RNA) where: Base-Base interactions energy: -171.465 where: short stacking energy: -82.075 Base-Backbone interact. energy: -0.052 local terms energy: -98.426093 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -23.696 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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -237.028985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.028985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.028985 (E_RNA) where: Base-Base interactions energy: -138.783 where: short stacking energy: -68.299 Base-Backbone interact. energy: -0.182 local terms energy: -98.063987 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -19.382 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: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -233.313227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.313227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.313227 (E_RNA) where: Base-Base interactions energy: -150.073 where: short stacking energy: -74.791 Base-Backbone interact. energy: -0.286 local terms energy: -82.955181 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -102.853905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.853905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.853905 (E_RNA) where: Base-Base interactions energy: -34.285 where: short stacking energy: -26.579 Base-Backbone interact. energy: -0.837 local terms energy: -67.731217 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -373.938541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.938541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.938541 (E_RNA) where: Base-Base interactions energy: -261.513 where: short stacking energy: -96.951 Base-Backbone interact. energy: -0.921 local terms energy: -111.504911 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -355.430821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.430821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.430821 (E_RNA) where: Base-Base interactions energy: -238.179 where: short stacking energy: -97.811 Base-Backbone interact. energy: -0.629 local terms energy: -116.622354 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -23.292 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: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -360.054487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.054487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.054487 (E_RNA) where: Base-Base interactions energy: -251.910 where: short stacking energy: -106.750 Base-Backbone interact. energy: -1.377 local terms energy: -106.767293 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -336.548096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.548096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.548096 (E_RNA) where: Base-Base interactions energy: -228.218 where: short stacking energy: -104.445 Base-Backbone interact. energy: 1.140 local terms energy: -109.470291 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -331.899053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.899053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.899053 (E_RNA) where: Base-Base interactions energy: -217.212 where: short stacking energy: -96.821 Base-Backbone interact. energy: -0.032 local terms energy: -114.655031 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -331.106191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.106191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.106191 (E_RNA) where: Base-Base interactions energy: -218.847 where: short stacking energy: -94.179 Base-Backbone interact. energy: -0.179 local terms energy: -112.079413 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -268.967011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.967011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.967011 (E_RNA) where: Base-Base interactions energy: -172.378 where: short stacking energy: -80.467 Base-Backbone interact. energy: -0.155 local terms energy: -96.433729 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -222.318240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.318240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.318240 (E_RNA) where: Base-Base interactions energy: -139.049 where: short stacking energy: -63.928 Base-Backbone interact. energy: -0.632 local terms energy: -82.637605 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -236.303031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.303031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.303031 (E_RNA) where: Base-Base interactions energy: -144.005 where: short stacking energy: -70.624 Base-Backbone interact. energy: -0.806 local terms energy: -91.491348 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -110.034538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.034538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.034538 (E_RNA) where: Base-Base interactions energy: -32.595 where: short stacking energy: -32.595 Base-Backbone interact. energy: -0.377 local terms energy: -77.062727 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: 4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -370.311614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.311614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.311614 (E_RNA) where: Base-Base interactions energy: -251.759 where: short stacking energy: -95.472 Base-Backbone interact. energy: -0.339 local terms energy: -118.213499 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -364.794373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.794373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.794373 (E_RNA) where: Base-Base interactions energy: -249.999 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.189 local terms energy: -114.606052 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -361.358127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.358127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.358127 (E_RNA) where: Base-Base interactions energy: -250.144 where: short stacking energy: -99.206 Base-Backbone interact. energy: -0.104 local terms energy: -111.110083 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -325.424464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.424464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.424464 (E_RNA) where: Base-Base interactions energy: -216.782 where: short stacking energy: -93.987 Base-Backbone interact. energy: -0.012 local terms energy: -108.630729 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -329.543233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.543233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.543233 (E_RNA) where: Base-Base interactions energy: -236.077 where: short stacking energy: -91.072 Base-Backbone interact. energy: -0.217 local terms energy: -93.248984 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -330.955832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.955832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.955832 (E_RNA) where: Base-Base interactions energy: -221.813 where: short stacking energy: -95.153 Base-Backbone interact. energy: -0.109 local terms energy: -109.034378 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -258.406751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.406751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.406751 (E_RNA) where: Base-Base interactions energy: -159.956 where: short stacking energy: -76.589 Base-Backbone interact. energy: -0.119 local terms energy: -98.331555 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -246.769386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.769386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.769386 (E_RNA) where: Base-Base interactions energy: -154.355 where: short stacking energy: -77.794 Base-Backbone interact. energy: -0.308 local terms energy: -92.106917 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -240.061173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.061173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.061173 (E_RNA) where: Base-Base interactions energy: -155.275 where: short stacking energy: -74.778 Base-Backbone interact. energy: -0.366 local terms energy: -84.419756 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -101.293379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.293379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.293379 (E_RNA) where: Base-Base interactions energy: -37.046 where: short stacking energy: -37.046 Base-Backbone interact. energy: -0.483 local terms energy: -63.764064 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: 0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -373.003172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.003172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.003172 (E_RNA) where: Base-Base interactions energy: -259.298 where: short stacking energy: -104.522 Base-Backbone interact. energy: -0.356 local terms energy: -113.348966 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -349.846775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.846775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.846775 (E_RNA) where: Base-Base interactions energy: -238.885 where: short stacking energy: -98.115 Base-Backbone interact. energy: -0.070 local terms energy: -110.891734 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -27.429 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: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -347.780744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.780744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.780744 (E_RNA) where: Base-Base interactions energy: -250.684 where: short stacking energy: -103.391 Base-Backbone interact. energy: -1.242 local terms energy: -95.854915 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -22.135 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: 446 Temperature: 1.050000 Total energy: -331.284663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.284663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.284663 (E_RNA) where: Base-Base interactions energy: -221.012 where: short stacking energy: -99.146 Base-Backbone interact. energy: -1.890 local terms energy: -108.383279 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -306.704025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.704025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.704025 (E_RNA) where: Base-Base interactions energy: -211.831 where: short stacking energy: -77.313 Base-Backbone interact. energy: -0.318 local terms energy: -94.555335 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -337.019363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.019363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.019363 (E_RNA) where: Base-Base interactions energy: -235.065 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.256 local terms energy: -101.697519 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -259.128575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.128575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.128575 (E_RNA) where: Base-Base interactions energy: -163.387 where: short stacking energy: -81.955 Base-Backbone interact. energy: -0.331 local terms energy: -95.410648 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -249.435994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.435994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.435994 (E_RNA) where: Base-Base interactions energy: -160.407 where: short stacking energy: -74.304 Base-Backbone interact. energy: -0.337 local terms energy: -88.691885 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -17.059 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -237.645725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.645725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.645725 (E_RNA) where: Base-Base interactions energy: -156.906 where: short stacking energy: -79.344 Base-Backbone interact. energy: -0.154 local terms energy: -80.585913 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -20.593 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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -114.200261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.200261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.200261 (E_RNA) where: Base-Base interactions energy: -47.299 where: short stacking energy: -46.183 Base-Backbone interact. energy: 1.859 local terms energy: -68.759863 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -366.882932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.882932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.882932 (E_RNA) where: Base-Base interactions energy: -256.582 where: short stacking energy: -89.306 Base-Backbone interact. energy: -0.837 local terms energy: -109.463973 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -353.774826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.774826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.774826 (E_RNA) where: Base-Base interactions energy: -248.404 where: short stacking energy: -97.258 Base-Backbone interact. energy: -0.064 local terms energy: -105.307453 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -355.151425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.151425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.151425 (E_RNA) where: Base-Base interactions energy: -245.995 where: short stacking energy: -99.410 Base-Backbone interact. energy: -1.656 local terms energy: -107.500488 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -328.226268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.226268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.226268 (E_RNA) where: Base-Base interactions energy: -225.882 where: short stacking energy: -87.203 Base-Backbone interact. energy: -0.836 local terms energy: -101.508447 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -315.309397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.309397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.309397 (E_RNA) where: Base-Base interactions energy: -213.336 where: short stacking energy: -90.046 Base-Backbone interact. energy: -0.278 local terms energy: -101.694715 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -338.040428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.040428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.040428 (E_RNA) where: Base-Base interactions energy: -239.354 where: short stacking energy: -99.956 Base-Backbone interact. energy: -0.344 local terms energy: -98.341508 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -253.735326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.735326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.735326 (E_RNA) where: Base-Base interactions energy: -162.200 where: short stacking energy: -80.500 Base-Backbone interact. energy: -0.179 local terms energy: -91.356787 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -260.940755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.940755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.940755 (E_RNA) where: Base-Base interactions energy: -167.375 where: short stacking energy: -80.088 Base-Backbone interact. energy: -0.492 local terms energy: -93.074159 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -15.791 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: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -240.794395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.794395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.794395 (E_RNA) where: Base-Base interactions energy: -158.812 where: short stacking energy: -70.351 Base-Backbone interact. energy: -0.257 local terms energy: -81.725133 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -15.579 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -107.749123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.749123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.749123 (E_RNA) where: Base-Base interactions energy: -47.305 where: short stacking energy: -42.320 Base-Backbone interact. energy: -0.179 local terms energy: -60.265233 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: 1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -365.596841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.596841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.596841 (E_RNA) where: Base-Base interactions energy: -254.625 where: short stacking energy: -91.973 Base-Backbone interact. energy: -0.616 local terms energy: -110.355174 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -364.174586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.174586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.174586 (E_RNA) where: Base-Base interactions energy: -256.747 where: short stacking energy: -107.118 Base-Backbone interact. energy: -0.457 local terms energy: -106.970389 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -340.641912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.641912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.641912 (E_RNA) where: Base-Base interactions energy: -232.041 where: short stacking energy: -98.022 Base-Backbone interact. energy: 1.361 local terms energy: -109.961335 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -361.751799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.751799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.751799 (E_RNA) where: Base-Base interactions energy: -249.931 where: short stacking energy: -99.437 Base-Backbone interact. energy: -2.029 local terms energy: -109.791404 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -337.667515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.667515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.667515 (E_RNA) where: Base-Base interactions energy: -240.792 where: short stacking energy: -86.371 Base-Backbone interact. energy: -0.060 local terms energy: -96.815208 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -311.205405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.205405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.205405 (E_RNA) where: Base-Base interactions energy: -210.896 where: short stacking energy: -80.115 Base-Backbone interact. energy: -0.129 local terms energy: -100.179592 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -267.111977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.111977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.111977 (E_RNA) where: Base-Base interactions energy: -182.129 where: short stacking energy: -90.543 Base-Backbone interact. energy: -0.355 local terms energy: -84.627887 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -226.682055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.682055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.682055 (E_RNA) where: Base-Base interactions energy: -143.157 where: short stacking energy: -63.146 Base-Backbone interact. energy: -0.179 local terms energy: -83.345972 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -14.971 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: 448 Temperature: 1.300000 Total energy: -230.157805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.157805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.157805 (E_RNA) where: Base-Base interactions energy: -139.762 where: short stacking energy: -64.650 Base-Backbone interact. energy: -0.497 local terms energy: -89.899664 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -10.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -112.873103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.873103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.873103 (E_RNA) where: Base-Base interactions energy: -48.992 where: short stacking energy: -38.045 Base-Backbone interact. energy: -0.836 local terms energy: -63.044491 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: 5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -377.219306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.219306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.219306 (E_RNA) where: Base-Base interactions energy: -267.825 where: short stacking energy: -102.896 Base-Backbone interact. energy: -0.137 local terms energy: -109.257285 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -345.472970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.472970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.472970 (E_RNA) where: Base-Base interactions energy: -230.191 where: short stacking energy: -96.449 Base-Backbone interact. energy: -0.038 local terms energy: -115.244094 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -28.602 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: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -342.584020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.584020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.584020 (E_RNA) where: Base-Base interactions energy: -240.234 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.166 local terms energy: -102.184038 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -363.166688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.166688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.166688 (E_RNA) where: Base-Base interactions energy: -251.220 where: short stacking energy: -101.809 Base-Backbone interact. energy: -1.147 local terms energy: -110.799694 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -332.942745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.942745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.942745 (E_RNA) where: Base-Base interactions energy: -236.847 where: short stacking energy: -85.535 Base-Backbone interact. energy: -0.236 local terms energy: -95.859603 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -317.354490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.354490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.354490 (E_RNA) where: Base-Base interactions energy: -216.362 where: short stacking energy: -103.382 Base-Backbone interact. energy: -0.073 local terms energy: -100.919207 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -268.949877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.949877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.949877 (E_RNA) where: Base-Base interactions energy: -166.660 where: short stacking energy: -88.418 Base-Backbone interact. energy: 0.140 local terms energy: -102.429680 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -199.654538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.654538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.654538 (E_RNA) where: Base-Base interactions energy: -114.284 where: short stacking energy: -49.184 Base-Backbone interact. energy: -0.387 local terms energy: -84.983714 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -235.451253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.451253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.451253 (E_RNA) where: Base-Base interactions energy: -158.143 where: short stacking energy: -74.328 Base-Backbone interact. energy: -0.093 local terms energy: -77.215768 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -14.246 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: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -111.472306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.472306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.472306 (E_RNA) where: Base-Base interactions energy: -41.717 where: short stacking energy: -39.538 Base-Backbone interact. energy: 0.409 local terms energy: -70.163863 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -373.076639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.076639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.076639 (E_RNA) where: Base-Base interactions energy: -260.255 where: short stacking energy: -92.377 Base-Backbone interact. energy: -0.359 local terms energy: -112.463388 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -346.431588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.431588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.431588 (E_RNA) where: Base-Base interactions energy: -234.598 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.365 local terms energy: -111.469201 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -27.441 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: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -360.339159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.339159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.339159 (E_RNA) where: Base-Base interactions energy: -246.572 where: short stacking energy: -100.674 Base-Backbone interact. energy: -1.145 local terms energy: -112.621672 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -346.872118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.872118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.872118 (E_RNA) where: Base-Base interactions energy: -246.506 where: short stacking energy: -96.366 Base-Backbone interact. energy: -0.227 local terms energy: -100.139194 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -344.232347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.232347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.232347 (E_RNA) where: Base-Base interactions energy: -245.790 where: short stacking energy: -83.706 Base-Backbone interact. energy: -1.581 local terms energy: -96.860811 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -24.520 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: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -314.594081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.594081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.594081 (E_RNA) where: Base-Base interactions energy: -214.783 where: short stacking energy: -89.813 Base-Backbone interact. energy: -0.048 local terms energy: -99.762913 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -266.578495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.578495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.578495 (E_RNA) where: Base-Base interactions energy: -171.139 where: short stacking energy: -83.220 Base-Backbone interact. energy: -0.029 local terms energy: -95.410231 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -220.839518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.839518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.839518 (E_RNA) where: Base-Base interactions energy: -143.895 where: short stacking energy: -81.950 Base-Backbone interact. energy: -0.253 local terms energy: -76.690870 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -247.490594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.490594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.490594 (E_RNA) where: Base-Base interactions energy: -161.721 where: short stacking energy: -70.122 Base-Backbone interact. energy: -0.219 local terms energy: -85.550665 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -16.600 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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -112.892046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.892046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.892046 (E_RNA) where: Base-Base interactions energy: -45.665 where: short stacking energy: -45.665 Base-Backbone interact. energy: 1.039 local terms energy: -68.265738 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -378.620331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.620331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.620331 (E_RNA) where: Base-Base interactions energy: -262.453 where: short stacking energy: -89.605 Base-Backbone interact. energy: 0.670 local terms energy: -116.837521 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -364.006631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.006631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.006631 (E_RNA) where: Base-Base interactions energy: -246.226 where: short stacking energy: -93.796 Base-Backbone interact. energy: -1.052 local terms energy: -116.729297 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -26.318 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -342.812090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.812090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.812090 (E_RNA) where: Base-Base interactions energy: -228.086 where: short stacking energy: -102.457 Base-Backbone interact. energy: 0.292 local terms energy: -115.018131 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -30.305 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: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -351.821893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.821893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.821893 (E_RNA) where: Base-Base interactions energy: -248.102 where: short stacking energy: -93.184 Base-Backbone interact. energy: -0.167 local terms energy: -103.553035 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -335.328482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.328482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.328482 (E_RNA) where: Base-Base interactions energy: -233.126 where: short stacking energy: -87.508 Base-Backbone interact. energy: -0.887 local terms energy: -101.315611 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -310.626395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.626395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.626395 (E_RNA) where: Base-Base interactions energy: -207.802 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.204 local terms energy: -102.620203 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -25.026 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: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -260.287709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.287709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.287709 (E_RNA) where: Base-Base interactions energy: -173.985 where: short stacking energy: -71.209 Base-Backbone interact. energy: 0.192 local terms energy: -86.495224 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -245.824860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.824860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.824860 (E_RNA) where: Base-Base interactions energy: -151.950 where: short stacking energy: -65.585 Base-Backbone interact. energy: -1.058 local terms energy: -92.817274 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -14.867 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: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -211.770040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.770040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.770040 (E_RNA) where: Base-Base interactions energy: -126.009 where: short stacking energy: -65.985 Base-Backbone interact. energy: -0.171 local terms energy: -85.590365 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -14.861 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -120.744007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.744007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.744007 (E_RNA) where: Base-Base interactions energy: -60.948 where: short stacking energy: -42.181 Base-Backbone interact. energy: 4.155 local terms energy: -63.951146 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -367.932655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.932655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.932655 (E_RNA) where: Base-Base interactions energy: -260.070 where: short stacking energy: -100.847 Base-Backbone interact. energy: -0.704 local terms energy: -107.158098 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -368.562283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.562283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.562283 (E_RNA) where: Base-Base interactions energy: -256.338 where: short stacking energy: -88.196 Base-Backbone interact. energy: -0.379 local terms energy: -111.845450 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -352.176784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.176784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.176784 (E_RNA) where: Base-Base interactions energy: -242.513 where: short stacking energy: -95.895 Base-Backbone interact. energy: -0.154 local terms energy: -109.510079 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -25.840 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: 452 Temperature: 1.050000 Total energy: -339.162726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.162726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.162726 (E_RNA) where: Base-Base interactions energy: -221.458 where: short stacking energy: -106.317 Base-Backbone interact. energy: -0.063 local terms energy: -117.640905 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -336.603155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.603155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.603155 (E_RNA) where: Base-Base interactions energy: -234.863 where: short stacking energy: -88.210 Base-Backbone interact. energy: -1.078 local terms energy: -100.662089 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -308.782240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.782240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.782240 (E_RNA) where: Base-Base interactions energy: -214.615 where: short stacking energy: -94.240 Base-Backbone interact. energy: -0.212 local terms energy: -93.955042 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -21.429 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: 452 Temperature: 1.200000 Total energy: -266.139597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.139597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.139597 (E_RNA) where: Base-Base interactions energy: -165.954 where: short stacking energy: -67.061 Base-Backbone interact. energy: -0.206 local terms energy: -99.979699 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -253.319812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.319812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.319812 (E_RNA) where: Base-Base interactions energy: -156.480 where: short stacking energy: -69.112 Base-Backbone interact. energy: -0.163 local terms energy: -96.676328 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -210.787597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.787597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.787597 (E_RNA) where: Base-Base interactions energy: -124.375 where: short stacking energy: -69.339 Base-Backbone interact. energy: -1.028 local terms energy: -85.384971 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -115.448747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.448747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.448747 (E_RNA) where: Base-Base interactions energy: -47.606 where: short stacking energy: -47.606 Base-Backbone interact. energy: -0.140 local terms energy: -67.702187 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -367.418580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.418580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.418580 (E_RNA) where: Base-Base interactions energy: -261.324 where: short stacking energy: -102.015 Base-Backbone interact. energy: -1.207 local terms energy: -104.887879 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -363.113396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.113396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.113396 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -93.697 Base-Backbone interact. energy: -1.059 local terms energy: -107.942198 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -344.144107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.144107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.144107 (E_RNA) where: Base-Base interactions energy: -234.697 where: short stacking energy: -90.447 Base-Backbone interact. energy: -0.314 local terms energy: -109.133608 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -21.614 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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -332.431453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.431453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.431453 (E_RNA) where: Base-Base interactions energy: -226.334 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.292 local terms energy: -105.804830 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -324.022963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.022963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.022963 (E_RNA) where: Base-Base interactions energy: -220.106 where: short stacking energy: -99.901 Base-Backbone interact. energy: -0.237 local terms energy: -103.680180 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -297.951435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.951435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.951435 (E_RNA) where: Base-Base interactions energy: -193.463 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.225 local terms energy: -104.263570 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -236.458227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.458227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.458227 (E_RNA) where: Base-Base interactions energy: -160.723 where: short stacking energy: -77.273 Base-Backbone interact. energy: -0.340 local terms energy: -75.395315 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -14.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -281.544917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.544917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.544917 (E_RNA) where: Base-Base interactions energy: -189.883 where: short stacking energy: -90.604 Base-Backbone interact. energy: 4.673 local terms energy: -96.335358 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -19.408 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: 453 Temperature: 1.300000 Total energy: -180.004260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.004260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.004260 (E_RNA) where: Base-Base interactions energy: -105.378 where: short stacking energy: -56.643 Base-Backbone interact. energy: -0.183 local terms energy: -74.443057 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -131.736239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.736239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.736239 (E_RNA) where: Base-Base interactions energy: -53.085 where: short stacking energy: -48.630 Base-Backbone interact. energy: -0.803 local terms energy: -77.848142 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -364.034600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.034600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.034600 (E_RNA) where: Base-Base interactions energy: -246.575 where: short stacking energy: -92.748 Base-Backbone interact. energy: 2.842 local terms energy: -120.301866 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -370.339727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.339727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.339727 (E_RNA) where: Base-Base interactions energy: -256.761 where: short stacking energy: -99.308 Base-Backbone interact. energy: 0.070 local terms energy: -113.648215 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -16.165 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: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -353.735041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.735041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.735041 (E_RNA) where: Base-Base interactions energy: -254.569 where: short stacking energy: -99.681 Base-Backbone interact. energy: -0.941 local terms energy: -98.224713 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -339.332409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.332409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.332409 (E_RNA) where: Base-Base interactions energy: -238.125 where: short stacking energy: -101.508 Base-Backbone interact. energy: -0.456 local terms energy: -100.750691 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -299.623452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.623452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.623452 (E_RNA) where: Base-Base interactions energy: -206.939 where: short stacking energy: -84.662 Base-Backbone interact. energy: -0.614 local terms energy: -92.070008 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -15.911 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: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -308.044397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.044397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.044397 (E_RNA) where: Base-Base interactions energy: -212.652 where: short stacking energy: -93.905 Base-Backbone interact. energy: 0.696 local terms energy: -96.088580 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -24.720 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: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -274.151653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.151653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.151653 (E_RNA) where: Base-Base interactions energy: -171.076 where: short stacking energy: -81.898 Base-Backbone interact. energy: -0.196 local terms energy: -102.879227 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -246.025434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.025434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.025434 (E_RNA) where: Base-Base interactions energy: -161.484 where: short stacking energy: -82.376 Base-Backbone interact. energy: -0.594 local terms energy: -83.947188 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -7.120 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -174.427180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.427180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.427180 (E_RNA) where: Base-Base interactions energy: -97.318 where: short stacking energy: -52.052 Base-Backbone interact. energy: -0.067 local terms energy: -77.041516 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -116.046358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.046358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.046358 (E_RNA) where: Base-Base interactions energy: -49.325 where: short stacking energy: -37.006 Base-Backbone interact. energy: -0.290 local terms energy: -66.431702 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -2.782 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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -367.543974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.543974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.543974 (E_RNA) where: Base-Base interactions energy: -259.263 where: short stacking energy: -86.481 Base-Backbone interact. energy: -0.504 local terms energy: -107.776200 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -28.057 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: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -368.500079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.500079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.500079 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -88.458 Base-Backbone interact. energy: 0.266 local terms energy: -115.396706 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -350.558641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.558641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.558641 (E_RNA) where: Base-Base interactions energy: -238.998 where: short stacking energy: -94.851 Base-Backbone interact. energy: 0.347 local terms energy: -111.908147 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -295.709173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.709173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.709173 (E_RNA) where: Base-Base interactions energy: -193.397 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.041 local terms energy: -102.271541 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -321.248321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.248321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.248321 (E_RNA) where: Base-Base interactions energy: -223.090 where: short stacking energy: -88.022 Base-Backbone interact. energy: -0.520 local terms energy: -97.638443 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -307.418511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.418511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.418511 (E_RNA) where: Base-Base interactions energy: -213.477 where: short stacking energy: -91.496 Base-Backbone interact. energy: 1.574 local terms energy: -95.515632 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -17.335 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: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -260.584445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.584445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.584445 (E_RNA) where: Base-Base interactions energy: -166.664 where: short stacking energy: -77.021 Base-Backbone interact. energy: -0.109 local terms energy: -93.811032 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -254.306710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.306710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.306710 (E_RNA) where: Base-Base interactions energy: -160.344 where: short stacking energy: -85.103 Base-Backbone interact. energy: -0.032 local terms energy: -93.931472 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -24.395 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: 455 Temperature: 1.300000 Total energy: -117.823715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.823715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.823715 (E_RNA) where: Base-Base interactions energy: -49.451 where: short stacking energy: -47.801 Base-Backbone interact. energy: -0.450 local terms energy: -67.922320 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -163.133147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.133147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.133147 (E_RNA) where: Base-Base interactions energy: -92.078 where: short stacking energy: -33.731 Base-Backbone interact. energy: -0.411 local terms energy: -70.644327 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -382.694969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.694969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.694969 (E_RNA) where: Base-Base interactions energy: -261.733 where: short stacking energy: -107.212 Base-Backbone interact. energy: -0.761 local terms energy: -120.200566 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -367.431685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.431685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.431685 (E_RNA) where: Base-Base interactions energy: -257.351 where: short stacking energy: -92.760 Base-Backbone interact. energy: -0.111 local terms energy: -109.969409 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -26.215 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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -350.802489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.802489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.802489 (E_RNA) where: Base-Base interactions energy: -249.762 where: short stacking energy: -104.765 Base-Backbone interact. energy: -0.156 local terms energy: -100.885010 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -333.973485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.973485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.973485 (E_RNA) where: Base-Base interactions energy: -223.984 where: short stacking energy: -98.069 Base-Backbone interact. energy: -0.043 local terms energy: -109.947180 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -321.055718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.055718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.055718 (E_RNA) where: Base-Base interactions energy: -214.908 where: short stacking energy: -98.676 Base-Backbone interact. energy: -0.135 local terms energy: -106.012411 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -21.694 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: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -341.368391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.368391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.368391 (E_RNA) where: Base-Base interactions energy: -243.926 where: short stacking energy: -103.728 Base-Backbone interact. energy: 0.693 local terms energy: -98.134913 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -273.135272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.135272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.135272 (E_RNA) where: Base-Base interactions energy: -183.558 where: short stacking energy: -83.983 Base-Backbone interact. energy: -0.384 local terms energy: -89.193701 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -271.937093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.937093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.937093 (E_RNA) where: Base-Base interactions energy: -173.159 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.127 local terms energy: -98.650949 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -194.122497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.122497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.122497 (E_RNA) where: Base-Base interactions energy: -117.682 where: short stacking energy: -49.195 Base-Backbone interact. energy: -0.242 local terms energy: -76.199047 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -124.224784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.224784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.224784 (E_RNA) where: Base-Base interactions energy: -60.955 where: short stacking energy: -52.137 Base-Backbone interact. energy: 1.071 local terms energy: -64.340174 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -7.866 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: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -371.298859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.298859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.298859 (E_RNA) where: Base-Base interactions energy: -250.973 where: short stacking energy: -98.223 Base-Backbone interact. energy: -1.170 local terms energy: -119.156102 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -363.797681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.797681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.797681 (E_RNA) where: Base-Base interactions energy: -253.558 where: short stacking energy: -92.519 Base-Backbone interact. energy: -1.127 local terms energy: -109.112770 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -358.826351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.826351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.826351 (E_RNA) where: Base-Base interactions energy: -248.375 where: short stacking energy: -100.829 Base-Backbone interact. energy: -1.222 local terms energy: -109.229218 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -329.412909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.412909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.412909 (E_RNA) where: Base-Base interactions energy: -226.597 where: short stacking energy: -104.157 Base-Backbone interact. energy: -0.138 local terms energy: -102.678478 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -329.431815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.431815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.431815 (E_RNA) where: Base-Base interactions energy: -220.857 where: short stacking energy: -96.177 Base-Backbone interact. energy: -0.200 local terms energy: -108.375187 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -338.949545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.949545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.949545 (E_RNA) where: Base-Base interactions energy: -232.512 where: short stacking energy: -89.581 Base-Backbone interact. energy: -0.375 local terms energy: -106.061707 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -20.353 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: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -265.646306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.646306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.646306 (E_RNA) where: Base-Base interactions energy: -164.991 where: short stacking energy: -85.603 Base-Backbone interact. energy: -0.826 local terms energy: -99.829888 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -205.973303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.973303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.973303 (E_RNA) where: Base-Base interactions energy: -121.194 where: short stacking energy: -68.311 Base-Backbone interact. energy: -0.531 local terms energy: -84.248515 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -234.867763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.867763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.867763 (E_RNA) where: Base-Base interactions energy: -147.082 where: short stacking energy: -64.843 Base-Backbone interact. energy: -0.348 local terms energy: -87.437685 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -104.594240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.594240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.594240 (E_RNA) where: Base-Base interactions energy: -48.467 where: short stacking energy: -43.358 Base-Backbone interact. energy: -0.433 local terms energy: -55.693776 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -371.251436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.251436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.251436 (E_RNA) where: Base-Base interactions energy: -251.762 where: short stacking energy: -90.689 Base-Backbone interact. energy: -1.308 local terms energy: -118.180853 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -373.983879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.983879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.983879 (E_RNA) where: Base-Base interactions energy: -258.882 where: short stacking energy: -99.784 Base-Backbone interact. energy: -0.003 local terms energy: -115.098394 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -29.348 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: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -350.942793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.942793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.942793 (E_RNA) where: Base-Base interactions energy: -242.853 where: short stacking energy: -90.335 Base-Backbone interact. energy: -0.608 local terms energy: -107.482033 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -339.778756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.778756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.778756 (E_RNA) where: Base-Base interactions energy: -238.311 where: short stacking energy: -92.852 Base-Backbone interact. energy: -0.858 local terms energy: -100.609822 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -338.730440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.730440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.730440 (E_RNA) where: Base-Base interactions energy: -227.278 where: short stacking energy: -88.669 Base-Backbone interact. energy: -0.206 local terms energy: -111.246067 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -324.717125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.717125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.717125 (E_RNA) where: Base-Base interactions energy: -221.685 where: short stacking energy: -89.976 Base-Backbone interact. energy: -0.255 local terms energy: -102.777292 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -251.177076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.177076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.177076 (E_RNA) where: Base-Base interactions energy: -159.130 where: short stacking energy: -81.966 Base-Backbone interact. energy: -0.102 local terms energy: -91.944635 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -207.079526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.079526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.079526 (E_RNA) where: Base-Base interactions energy: -126.082 where: short stacking energy: -59.813 Base-Backbone interact. energy: -0.233 local terms energy: -80.764684 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -234.446122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.446122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.446122 (E_RNA) where: Base-Base interactions energy: -149.833 where: short stacking energy: -64.372 Base-Backbone interact. energy: 1.312 local terms energy: -85.925369 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -18.355 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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -125.467214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.467214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.467214 (E_RNA) where: Base-Base interactions energy: -49.781 where: short stacking energy: -48.126 Base-Backbone interact. energy: -0.923 local terms energy: -74.763636 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -371.103283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.103283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.103283 (E_RNA) where: Base-Base interactions energy: -252.285 where: short stacking energy: -99.156 Base-Backbone interact. energy: -0.595 local terms energy: -118.223533 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.074 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: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -359.988615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.988615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.988615 (E_RNA) where: Base-Base interactions energy: -244.466 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.217 local terms energy: -115.304734 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -26.795 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: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -365.077520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.077520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.077520 (E_RNA) where: Base-Base interactions energy: -251.970 where: short stacking energy: -106.330 Base-Backbone interact. energy: -0.146 local terms energy: -112.961702 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -339.401921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.401921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.401921 (E_RNA) where: Base-Base interactions energy: -235.967 where: short stacking energy: -96.964 Base-Backbone interact. energy: -0.444 local terms energy: -102.991656 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -25.430 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -322.132765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.132765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.132765 (E_RNA) where: Base-Base interactions energy: -225.343 where: short stacking energy: -97.569 Base-Backbone interact. energy: -0.022 local terms energy: -96.767760 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -303.062965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.062965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.062965 (E_RNA) where: Base-Base interactions energy: -215.407 where: short stacking energy: -81.720 Base-Backbone interact. energy: 0.691 local terms energy: -88.347131 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -285.153399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.153399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.153399 (E_RNA) where: Base-Base interactions energy: -196.993 where: short stacking energy: -90.533 Base-Backbone interact. energy: -1.673 local terms energy: -86.486829 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -21.389 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: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -250.060540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.060540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.060540 (E_RNA) where: Base-Base interactions energy: -165.024 where: short stacking energy: -60.049 Base-Backbone interact. energy: -0.282 local terms energy: -84.754120 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -184.621106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.621106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.621106 (E_RNA) where: Base-Base interactions energy: -105.015 where: short stacking energy: -47.273 Base-Backbone interact. energy: -1.210 local terms energy: -78.396791 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: 2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -103.042579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.042579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.042579 (E_RNA) where: Base-Base interactions energy: -29.917 where: short stacking energy: -29.917 Base-Backbone interact. energy: 3.550 local terms energy: -76.675713 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -0.638 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: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -389.782947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.782947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.782947 (E_RNA) where: Base-Base interactions energy: -267.119 where: short stacking energy: -98.976 Base-Backbone interact. energy: -1.455 local terms energy: -121.208654 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -359.206351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.206351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.206351 (E_RNA) where: Base-Base interactions energy: -249.495 where: short stacking energy: -103.348 Base-Backbone interact. energy: -2.070 local terms energy: -107.641019 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -24.635 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: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -336.980066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.980066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.980066 (E_RNA) where: Base-Base interactions energy: -226.504 where: short stacking energy: -95.567 Base-Backbone interact. energy: -0.495 local terms energy: -109.980681 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -25.347 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: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -352.106638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.106638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.106638 (E_RNA) where: Base-Base interactions energy: -246.358 where: short stacking energy: -95.003 Base-Backbone interact. energy: -0.373 local terms energy: -105.375592 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -324.476658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.476658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.476658 (E_RNA) where: Base-Base interactions energy: -223.605 where: short stacking energy: -96.789 Base-Backbone interact. energy: -0.747 local terms energy: -100.124294 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -305.776948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.776948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.776948 (E_RNA) where: Base-Base interactions energy: -203.912 where: short stacking energy: -90.925 Base-Backbone interact. energy: -0.695 local terms energy: -101.169737 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -289.455990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.455990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.455990 (E_RNA) where: Base-Base interactions energy: -197.323 where: short stacking energy: -83.978 Base-Backbone interact. energy: 1.278 local terms energy: -93.411176 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -20.294 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -269.334311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.334311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.334311 (E_RNA) where: Base-Base interactions energy: -179.131 where: short stacking energy: -88.167 Base-Backbone interact. energy: 0.228 local terms energy: -90.431387 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -23.407 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: 460 Temperature: 1.300000 Total energy: -130.373345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.373345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.373345 (E_RNA) where: Base-Base interactions energy: -49.210 where: short stacking energy: -49.210 Base-Backbone interact. energy: -0.225 local terms energy: -80.938818 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -8.765 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: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -182.374089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.374089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.374089 (E_RNA) where: Base-Base interactions energy: -112.801 where: short stacking energy: -55.310 Base-Backbone interact. energy: -0.257 local terms energy: -69.316257 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -375.967384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.967384 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -103.891 Base-Backbone interact. energy: -0.056 local terms energy: -113.599395 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -27.474 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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -345.835425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.835425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.835425 (E_RNA) where: Base-Base interactions energy: -232.252 where: short stacking energy: -101.053 Base-Backbone interact. energy: -1.201 local terms energy: -112.382350 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -363.940541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.940541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.940541 (E_RNA) where: Base-Base interactions energy: -249.212 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.897 local terms energy: -113.831602 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -330.683761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.683761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.683761 (E_RNA) where: Base-Base interactions energy: -219.295 where: short stacking energy: -85.798 Base-Backbone interact. energy: -0.623 local terms energy: -110.765246 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -24.815 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: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -320.954242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.954242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.954242 (E_RNA) where: Base-Base interactions energy: -220.989 where: short stacking energy: -95.256 Base-Backbone interact. energy: -0.265 local terms energy: -99.700018 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -336.986325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.986325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.986325 (E_RNA) where: Base-Base interactions energy: -228.259 where: short stacking energy: -98.963 Base-Backbone interact. energy: -0.164 local terms energy: -108.563630 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -322.472415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.472415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.472415 (E_RNA) where: Base-Base interactions energy: -217.130 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.195 local terms energy: -105.148132 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -251.410941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.410941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.410941 (E_RNA) where: Base-Base interactions energy: -157.413 where: short stacking energy: -80.332 Base-Backbone interact. energy: -0.249 local terms energy: -93.748912 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -18.087 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: 461 Temperature: 1.300000 Total energy: -135.033368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.033368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.033368 (E_RNA) where: Base-Base interactions energy: -64.116 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.372 local terms energy: -70.545647 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -9.340 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -177.600823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.600823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.600823 (E_RNA) where: Base-Base interactions energy: -101.715 where: short stacking energy: -45.809 Base-Backbone interact. energy: -0.359 local terms energy: -75.526859 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -375.193625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.193625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.193625 (E_RNA) where: Base-Base interactions energy: -260.183 where: short stacking energy: -100.763 Base-Backbone interact. energy: -0.201 local terms energy: -114.808902 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -24.292 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: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -345.356379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.356379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.356379 (E_RNA) where: Base-Base interactions energy: -236.129 where: short stacking energy: -96.934 Base-Backbone interact. energy: -0.192 local terms energy: -109.035986 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -20.788 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -354.907621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.907621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.907621 (E_RNA) where: Base-Base interactions energy: -247.794 where: short stacking energy: -105.698 Base-Backbone interact. energy: 0.799 local terms energy: -107.912894 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -348.075807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.075807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.075807 (E_RNA) where: Base-Base interactions energy: -251.171 where: short stacking energy: -96.247 Base-Backbone interact. energy: 0.776 local terms energy: -97.680868 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -19.988 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: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -316.861014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.861014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.861014 (E_RNA) where: Base-Base interactions energy: -219.852 where: short stacking energy: -92.835 Base-Backbone interact. energy: -0.879 local terms energy: -96.130260 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -312.173406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.173406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.173406 (E_RNA) where: Base-Base interactions energy: -215.547 where: short stacking energy: -97.834 Base-Backbone interact. energy: -0.534 local terms energy: -96.092349 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -306.415497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.415497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.415497 (E_RNA) where: Base-Base interactions energy: -210.519 where: short stacking energy: -95.110 Base-Backbone interact. energy: -1.103 local terms energy: -94.793838 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -257.383537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.383537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.383537 (E_RNA) where: Base-Base interactions energy: -166.397 where: short stacking energy: -77.585 Base-Backbone interact. energy: 0.715 local terms energy: -91.701956 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -8.355 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: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -144.411508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.411508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.411508 (E_RNA) where: Base-Base interactions energy: -83.648 where: short stacking energy: -48.741 Base-Backbone interact. energy: -0.511 local terms energy: -60.251601 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -1.405 tors. eta vs tors. theta energy: -12.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -112.894420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.894420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.894420 (E_RNA) where: Base-Base interactions energy: -45.012 where: short stacking energy: -44.108 Base-Backbone interact. energy: 0.484 local terms energy: -68.365912 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -381.715494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.715494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.715494 (E_RNA) where: Base-Base interactions energy: -264.318 where: short stacking energy: -97.335 Base-Backbone interact. energy: -0.686 local terms energy: -116.711346 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -29.666 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: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -365.543764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.543764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.543764 (E_RNA) where: Base-Base interactions energy: -248.690 where: short stacking energy: -105.681 Base-Backbone interact. energy: -0.067 local terms energy: -116.786890 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -349.317600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.317600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.317600 (E_RNA) where: Base-Base interactions energy: -236.962 where: short stacking energy: -106.989 Base-Backbone interact. energy: -0.143 local terms energy: -112.212072 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -325.598772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.598772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.598772 (E_RNA) where: Base-Base interactions energy: -220.692 where: short stacking energy: -90.176 Base-Backbone interact. energy: 1.084 local terms energy: -105.990498 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -16.081 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: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -347.683380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.683380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.683380 (E_RNA) where: Base-Base interactions energy: -247.213 where: short stacking energy: -93.001 Base-Backbone interact. energy: -0.245 local terms energy: -100.225601 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -317.282371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.282371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.282371 (E_RNA) where: Base-Base interactions energy: -218.784 where: short stacking energy: -89.492 Base-Backbone interact. energy: -0.207 local terms energy: -98.291633 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -22.464 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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -317.050275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.050275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.050275 (E_RNA) where: Base-Base interactions energy: -226.968 where: short stacking energy: -99.829 Base-Backbone interact. energy: -0.620 local terms energy: -89.462536 where: bonds (distance) C4'-P energy: -7.911 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -248.405231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.405231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.405231 (E_RNA) where: Base-Base interactions energy: -160.354 where: short stacking energy: -76.434 Base-Backbone interact. energy: -0.649 local terms energy: -87.401598 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -16.877 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: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -174.409864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.409864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.409864 (E_RNA) where: Base-Base interactions energy: -100.833 where: short stacking energy: -49.317 Base-Backbone interact. energy: -1.799 local terms energy: -71.777711 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -112.552632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.552632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.552632 (E_RNA) where: Base-Base interactions energy: -36.818 where: short stacking energy: -32.846 Base-Backbone interact. energy: -0.599 local terms energy: -75.135030 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -13.384 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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -362.001903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.001903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.001903 (E_RNA) where: Base-Base interactions energy: -253.647 where: short stacking energy: -102.861 Base-Backbone interact. energy: -0.114 local terms energy: -108.241539 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -374.441724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.441724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.441724 (E_RNA) where: Base-Base interactions energy: -255.992 where: short stacking energy: -106.206 Base-Backbone interact. energy: -0.926 local terms energy: -117.523933 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -29.074 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: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -348.158646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.158646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.158646 (E_RNA) where: Base-Base interactions energy: -238.179 where: short stacking energy: -98.050 Base-Backbone interact. energy: -0.305 local terms energy: -109.674578 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -323.940185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.940185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.940185 (E_RNA) where: Base-Base interactions energy: -211.438 where: short stacking energy: -89.928 Base-Backbone interact. energy: 0.222 local terms energy: -112.723967 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -353.544789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.544789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.544789 (E_RNA) where: Base-Base interactions energy: -242.727 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.493 local terms energy: -110.324838 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -323.440873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.440873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.440873 (E_RNA) where: Base-Base interactions energy: -217.113 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.141 local terms energy: -106.186725 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -325.665015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.665015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.665015 (E_RNA) where: Base-Base interactions energy: -222.212 where: short stacking energy: -99.475 Base-Backbone interact. energy: -0.203 local terms energy: -103.250127 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -240.126260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.126260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.126260 (E_RNA) where: Base-Base interactions energy: -151.395 where: short stacking energy: -66.930 Base-Backbone interact. energy: -1.248 local terms energy: -87.483518 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -199.113565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.113565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.113565 (E_RNA) where: Base-Base interactions energy: -119.530 where: short stacking energy: -48.317 Base-Backbone interact. energy: -0.228 local terms energy: -79.355044 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -113.859453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.859453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.859453 (E_RNA) where: Base-Base interactions energy: -48.774 where: short stacking energy: -33.601 Base-Backbone interact. energy: -0.272 local terms energy: -64.813407 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: 4.968 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: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -363.345917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.345917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.345917 (E_RNA) where: Base-Base interactions energy: -250.732 where: short stacking energy: -103.773 Base-Backbone interact. energy: -0.084 local terms energy: -112.530455 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -26.887 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: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -370.802436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.802436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.802436 (E_RNA) where: Base-Base interactions energy: -260.136 where: short stacking energy: -90.777 Base-Backbone interact. energy: -0.767 local terms energy: -109.899162 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -26.469 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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -351.857907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.857907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.857907 (E_RNA) where: Base-Base interactions energy: -244.802 where: short stacking energy: -96.899 Base-Backbone interact. energy: 0.309 local terms energy: -107.365161 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -358.954071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.954071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.954071 (E_RNA) where: Base-Base interactions energy: -246.564 where: short stacking energy: -96.886 Base-Backbone interact. energy: -0.732 local terms energy: -111.658813 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -327.923385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.923385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.923385 (E_RNA) where: Base-Base interactions energy: -226.772 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.117 local terms energy: -101.035136 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -14.711 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: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -326.070818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.070818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.070818 (E_RNA) where: Base-Base interactions energy: -216.689 where: short stacking energy: -104.987 Base-Backbone interact. energy: -0.028 local terms energy: -109.353730 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -305.860757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.860757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.860757 (E_RNA) where: Base-Base interactions energy: -215.456 where: short stacking energy: -85.934 Base-Backbone interact. energy: -0.435 local terms energy: -89.969876 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -245.559732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.559732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.559732 (E_RNA) where: Base-Base interactions energy: -158.843 where: short stacking energy: -76.384 Base-Backbone interact. energy: -0.190 local terms energy: -86.527381 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -180.421104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.421104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.421104 (E_RNA) where: Base-Base interactions energy: -102.109 where: short stacking energy: -49.524 Base-Backbone interact. energy: -1.293 local terms energy: -77.019432 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -106.572924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.572924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.572924 (E_RNA) where: Base-Base interactions energy: -35.074 where: short stacking energy: -35.074 Base-Backbone interact. energy: -0.311 local terms energy: -71.188015 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -10.024 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: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -369.361817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.361817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.361817 (E_RNA) where: Base-Base interactions energy: -261.036 where: short stacking energy: -97.967 Base-Backbone interact. energy: -0.112 local terms energy: -108.214563 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -374.692052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.692052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.692052 (E_RNA) where: Base-Base interactions energy: -263.119 where: short stacking energy: -102.528 Base-Backbone interact. energy: -0.350 local terms energy: -111.223616 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -353.941378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.941378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.941378 (E_RNA) where: Base-Base interactions energy: -244.762 where: short stacking energy: -91.843 Base-Backbone interact. energy: -0.126 local terms energy: -109.054023 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -28.046 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: 466 Temperature: 1.050000 Total energy: -351.691350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.691350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.691350 (E_RNA) where: Base-Base interactions energy: -244.291 where: short stacking energy: -98.101 Base-Backbone interact. energy: -2.046 local terms energy: -105.354699 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -330.402304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.402304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.402304 (E_RNA) where: Base-Base interactions energy: -226.678 where: short stacking energy: -97.035 Base-Backbone interact. energy: -0.015 local terms energy: -103.710049 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -315.342066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.342066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.342066 (E_RNA) where: Base-Base interactions energy: -215.607 where: short stacking energy: -95.705 Base-Backbone interact. energy: 1.468 local terms energy: -101.202443 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -27.132 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -259.777340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.777340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.777340 (E_RNA) where: Base-Base interactions energy: -169.125 where: short stacking energy: -83.549 Base-Backbone interact. energy: -0.369 local terms energy: -90.282683 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -295.491875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.491875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.491875 (E_RNA) where: Base-Base interactions energy: -206.756 where: short stacking energy: -79.121 Base-Backbone interact. energy: -1.342 local terms energy: -87.393097 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -183.633489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.633489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.633489 (E_RNA) where: Base-Base interactions energy: -117.615 where: short stacking energy: -55.537 Base-Backbone interact. energy: 1.565 local terms energy: -67.582940 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -10.171 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: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -103.612291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.612291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.612291 (E_RNA) where: Base-Base interactions energy: -43.763 where: short stacking energy: -34.667 Base-Backbone interact. energy: 1.486 local terms energy: -61.336219 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: 4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -368.363961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.363961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.363961 (E_RNA) where: Base-Base interactions energy: -253.156 where: short stacking energy: -105.365 Base-Backbone interact. energy: -0.349 local terms energy: -114.859555 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -28.227 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: 467 Temperature: 0.950000 Total energy: -361.458557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.458557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.458557 (E_RNA) where: Base-Base interactions energy: -248.134 where: short stacking energy: -93.147 Base-Backbone interact. energy: -0.695 local terms energy: -112.630030 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -21.361 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -367.400489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.400489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.400489 (E_RNA) where: Base-Base interactions energy: -254.283 where: short stacking energy: -96.196 Base-Backbone interact. energy: -0.268 local terms energy: -112.848842 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -345.369324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.369324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.369324 (E_RNA) where: Base-Base interactions energy: -239.646 where: short stacking energy: -94.840 Base-Backbone interact. energy: -0.704 local terms energy: -105.020009 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -322.731129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.731129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.731129 (E_RNA) where: Base-Base interactions energy: -213.340 where: short stacking energy: -82.823 Base-Backbone interact. energy: -0.139 local terms energy: -109.251748 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -27.100 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -309.886358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.886358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.886358 (E_RNA) where: Base-Base interactions energy: -217.853 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.377 local terms energy: -91.656846 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -259.982710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.982710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.982710 (E_RNA) where: Base-Base interactions energy: -164.238 where: short stacking energy: -82.741 Base-Backbone interact. energy: -0.453 local terms energy: -95.290986 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -20.509 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: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -303.043406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.043406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.043406 (E_RNA) where: Base-Base interactions energy: -206.208 where: short stacking energy: -80.918 Base-Backbone interact. energy: -0.281 local terms energy: -96.554064 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -17.420 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: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -187.991349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.991349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.991349 (E_RNA) where: Base-Base interactions energy: -112.327 where: short stacking energy: -49.195 Base-Backbone interact. energy: -0.312 local terms energy: -75.352353 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -104.931546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.931546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.931546 (E_RNA) where: Base-Base interactions energy: -41.782 where: short stacking energy: -42.198 Base-Backbone interact. energy: 0.196 local terms energy: -63.346155 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -376.967083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.967083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.967083 (E_RNA) where: Base-Base interactions energy: -263.442 where: short stacking energy: -102.874 Base-Backbone interact. energy: -0.301 local terms energy: -113.224634 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -363.938958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.938958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.938958 (E_RNA) where: Base-Base interactions energy: -244.810 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.225 local terms energy: -118.903454 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -368.221602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.221602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.221602 (E_RNA) where: Base-Base interactions energy: -247.029 where: short stacking energy: -98.355 Base-Backbone interact. energy: -0.448 local terms energy: -120.744776 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -366.597901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.597901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.597901 (E_RNA) where: Base-Base interactions energy: -257.424 where: short stacking energy: -95.601 Base-Backbone interact. energy: 0.161 local terms energy: -109.334760 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -310.011557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.011557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.011557 (E_RNA) where: Base-Base interactions energy: -203.166 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.130 local terms energy: -106.715541 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -25.648 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -311.375240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.375240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.375240 (E_RNA) where: Base-Base interactions energy: -215.746 where: short stacking energy: -82.547 Base-Backbone interact. energy: 1.691 local terms energy: -97.320433 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -21.547 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: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -305.796856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.796856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.796856 (E_RNA) where: Base-Base interactions energy: -214.600 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.168 local terms energy: -91.028419 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -228.863204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.863204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.863204 (E_RNA) where: Base-Base interactions energy: -142.305 where: short stacking energy: -57.624 Base-Backbone interact. energy: 1.620 local terms energy: -88.178729 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -209.591846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.591846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.591846 (E_RNA) where: Base-Base interactions energy: -124.967 where: short stacking energy: -67.689 Base-Backbone interact. energy: -0.032 local terms energy: -84.593783 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -15.619 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: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -122.249036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.249036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.249036 (E_RNA) where: Base-Base interactions energy: -53.230 where: short stacking energy: -38.619 Base-Backbone interact. energy: -0.288 local terms energy: -68.731304 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -377.026408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.026408 (E_RNA) where: Base-Base interactions energy: -263.754 where: short stacking energy: -96.166 Base-Backbone interact. energy: -0.550 local terms energy: -112.722135 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -369.286583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.286583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.286583 (E_RNA) where: Base-Base interactions energy: -250.776 where: short stacking energy: -101.858 Base-Backbone interact. energy: -0.545 local terms energy: -117.965457 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -355.498682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.498682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.498682 (E_RNA) where: Base-Base interactions energy: -245.098 where: short stacking energy: -99.435 Base-Backbone interact. energy: -0.160 local terms energy: -110.240974 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -363.288735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.288735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.288735 (E_RNA) where: Base-Base interactions energy: -246.000 where: short stacking energy: -95.190 Base-Backbone interact. energy: -1.435 local terms energy: -115.854152 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -28.517 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: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -323.308999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.308999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.308999 (E_RNA) where: Base-Base interactions energy: -217.938 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.119 local terms energy: -105.252119 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -320.248818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.248818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.248818 (E_RNA) where: Base-Base interactions energy: -218.528 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.292 local terms energy: -101.428436 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -305.632519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.632519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.632519 (E_RNA) where: Base-Base interactions energy: -202.300 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.232 local terms energy: -103.100530 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -23.304 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -255.857128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.857128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.857128 (E_RNA) where: Base-Base interactions energy: -158.199 where: short stacking energy: -84.101 Base-Backbone interact. energy: -0.454 local terms energy: -97.203528 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -193.546757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.546757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.546757 (E_RNA) where: Base-Base interactions energy: -115.119 where: short stacking energy: -54.704 Base-Backbone interact. energy: -0.315 local terms energy: -78.113237 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -6.363 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: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -111.155289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.155289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.155289 (E_RNA) where: Base-Base interactions energy: -43.651 where: short stacking energy: -43.851 Base-Backbone interact. energy: -1.543 local terms energy: -65.960855 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -374.671422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.671422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.671422 (E_RNA) where: Base-Base interactions energy: -260.613 where: short stacking energy: -97.195 Base-Backbone interact. energy: -0.475 local terms energy: -113.583940 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -24.035 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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -366.428329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.428329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.428329 (E_RNA) where: Base-Base interactions energy: -249.591 where: short stacking energy: -103.081 Base-Backbone interact. energy: -1.530 local terms energy: -115.307131 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -23.942 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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -367.606118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.606118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.606118 (E_RNA) where: Base-Base interactions energy: -259.299 where: short stacking energy: -102.250 Base-Backbone interact. energy: -1.298 local terms energy: -107.009080 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -339.456934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.456934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.456934 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -86.391 Base-Backbone interact. energy: -0.238 local terms energy: -103.978687 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -331.306144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.306144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.306144 (E_RNA) where: Base-Base interactions energy: -230.391 where: short stacking energy: -105.770 Base-Backbone interact. energy: -0.469 local terms energy: -100.446590 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -329.332868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.332868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.332868 (E_RNA) where: Base-Base interactions energy: -228.801 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.036 local terms energy: -100.496262 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -304.299103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.299103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.299103 (E_RNA) where: Base-Base interactions energy: -206.397 where: short stacking energy: -86.421 Base-Backbone interact. energy: -0.347 local terms energy: -97.555111 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -20.432 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: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -251.534431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.534431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.534431 (E_RNA) where: Base-Base interactions energy: -147.935 where: short stacking energy: -80.059 Base-Backbone interact. energy: -0.249 local terms energy: -103.350475 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -182.519665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.519665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.519665 (E_RNA) where: Base-Base interactions energy: -111.263 where: short stacking energy: -67.538 Base-Backbone interact. energy: -0.099 local terms energy: -71.157931 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -111.851684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.851684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.851684 (E_RNA) where: Base-Base interactions energy: -46.956 where: short stacking energy: -46.956 Base-Backbone interact. energy: -0.195 local terms energy: -64.700559 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -1.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -379.809276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.809276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.809276 (E_RNA) where: Base-Base interactions energy: -253.061 where: short stacking energy: -103.167 Base-Backbone interact. energy: 0.234 local terms energy: -126.982094 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -30.669 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -368.089145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.089145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.089145 (E_RNA) where: Base-Base interactions energy: -256.614 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.782 local terms energy: -110.693122 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -360.420037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.420037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.420037 (E_RNA) where: Base-Base interactions energy: -248.362 where: short stacking energy: -96.947 Base-Backbone interact. energy: -2.270 local terms energy: -109.787798 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -346.517583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.517583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.517583 (E_RNA) where: Base-Base interactions energy: -238.176 where: short stacking energy: -94.674 Base-Backbone interact. energy: -0.140 local terms energy: -108.201554 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -322.204195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.204195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.204195 (E_RNA) where: Base-Base interactions energy: -219.921 where: short stacking energy: -94.924 Base-Backbone interact. energy: -1.148 local terms energy: -101.135754 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -318.311661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.311661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.311661 (E_RNA) where: Base-Base interactions energy: -219.693 where: short stacking energy: -100.453 Base-Backbone interact. energy: -0.139 local terms energy: -98.479316 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -304.661383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.661383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.661383 (E_RNA) where: Base-Base interactions energy: -208.587 where: short stacking energy: -82.765 Base-Backbone interact. energy: -0.357 local terms energy: -95.717591 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -265.476563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.476563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.476563 (E_RNA) where: Base-Base interactions energy: -185.541 where: short stacking energy: -76.022 Base-Backbone interact. energy: -0.091 local terms energy: -79.844643 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -13.294 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -206.336263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.336263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.336263 (E_RNA) where: Base-Base interactions energy: -121.189 where: short stacking energy: -64.518 Base-Backbone interact. energy: -0.325 local terms energy: -84.822679 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -122.255758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.255758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.255758 (E_RNA) where: Base-Base interactions energy: -45.499 where: short stacking energy: -34.187 Base-Backbone interact. energy: -0.406 local terms energy: -76.350270 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -371.859991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.859991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.859991 (E_RNA) where: Base-Base interactions energy: -262.912 where: short stacking energy: -94.250 Base-Backbone interact. energy: -0.481 local terms energy: -108.467444 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -360.607500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.607500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.607500 (E_RNA) where: Base-Base interactions energy: -251.174 where: short stacking energy: -96.904 Base-Backbone interact. energy: -0.181 local terms energy: -109.252805 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -359.653295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.653295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.653295 (E_RNA) where: Base-Base interactions energy: -240.977 where: short stacking energy: -100.918 Base-Backbone interact. energy: 1.027 local terms energy: -119.702674 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -358.300503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.300503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.300503 (E_RNA) where: Base-Base interactions energy: -245.587 where: short stacking energy: -86.151 Base-Backbone interact. energy: -0.450 local terms energy: -112.263273 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -327.042200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.042200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.042200 (E_RNA) where: Base-Base interactions energy: -217.411 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.228 local terms energy: -109.403082 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -324.320663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.320663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.320663 (E_RNA) where: Base-Base interactions energy: -225.966 where: short stacking energy: -88.717 Base-Backbone interact. energy: -1.160 local terms energy: -97.193858 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -22.019 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: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -287.678869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.678869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.678869 (E_RNA) where: Base-Base interactions energy: -193.737 where: short stacking energy: -81.123 Base-Backbone interact. energy: -0.437 local terms energy: -93.505366 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -295.187088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.187088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.187088 (E_RNA) where: Base-Base interactions energy: -200.087 where: short stacking energy: -88.700 Base-Backbone interact. energy: -0.886 local terms energy: -94.214777 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -21.124 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: 472 Temperature: 1.300000 Total energy: -131.027543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.027543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.027543 (E_RNA) where: Base-Base interactions energy: -60.561 where: short stacking energy: -43.110 Base-Backbone interact. energy: 1.357 local terms energy: -71.823590 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -7.433 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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -174.854135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.854135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.854135 (E_RNA) where: Base-Base interactions energy: -96.884 where: short stacking energy: -51.411 Base-Backbone interact. energy: -0.134 local terms energy: -77.836111 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -11.814 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: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -376.337590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.337590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.337590 (E_RNA) where: Base-Base interactions energy: -261.485 where: short stacking energy: -103.533 Base-Backbone interact. energy: -0.396 local terms energy: -114.456721 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -358.630913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.630913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.630913 (E_RNA) where: Base-Base interactions energy: -244.535 where: short stacking energy: -101.205 Base-Backbone interact. energy: -0.760 local terms energy: -113.336236 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -355.276184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.276184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.276184 (E_RNA) where: Base-Base interactions energy: -236.241 where: short stacking energy: -110.383 Base-Backbone interact. energy: -0.064 local terms energy: -118.970881 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -353.472980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.472980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.472980 (E_RNA) where: Base-Base interactions energy: -253.373 where: short stacking energy: -99.837 Base-Backbone interact. energy: -1.529 local terms energy: -98.570863 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -328.746753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.746753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.746753 (E_RNA) where: Base-Base interactions energy: -230.862 where: short stacking energy: -99.330 Base-Backbone interact. energy: -0.348 local terms energy: -97.536481 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -26.045 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -326.678175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.678175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.678175 (E_RNA) where: Base-Base interactions energy: -221.580 where: short stacking energy: -104.320 Base-Backbone interact. energy: -0.010 local terms energy: -105.087361 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -30.745 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: 473 Temperature: 1.200000 Total energy: -295.748791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.748791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.748791 (E_RNA) where: Base-Base interactions energy: -201.939 where: short stacking energy: -75.977 Base-Backbone interact. energy: -0.291 local terms energy: -93.518782 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -306.943719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.943719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.943719 (E_RNA) where: Base-Base interactions energy: -210.965 where: short stacking energy: -93.882 Base-Backbone interact. energy: -0.336 local terms energy: -95.642232 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -116.769717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.769717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.769717 (E_RNA) where: Base-Base interactions energy: -49.211 where: short stacking energy: -49.212 Base-Backbone interact. energy: 0.647 local terms energy: -68.205074 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -177.590720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.590720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.590720 (E_RNA) where: Base-Base interactions energy: -107.676 where: short stacking energy: -60.047 Base-Backbone interact. energy: -0.777 local terms energy: -69.137327 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -14.704 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: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -381.153840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.153840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.153840 (E_RNA) where: Base-Base interactions energy: -259.903 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.706 local terms energy: -120.544272 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -364.093788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.093788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.093788 (E_RNA) where: Base-Base interactions energy: -252.959 where: short stacking energy: -107.767 Base-Backbone interact. energy: -2.452 local terms energy: -108.682867 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -346.208565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.208565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.208565 (E_RNA) where: Base-Base interactions energy: -235.074 where: short stacking energy: -99.702 Base-Backbone interact. energy: -0.074 local terms energy: -111.060541 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -347.973489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.973489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.973489 (E_RNA) where: Base-Base interactions energy: -239.410 where: short stacking energy: -96.339 Base-Backbone interact. energy: -0.192 local terms energy: -108.371406 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -331.989655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.989655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.989655 (E_RNA) where: Base-Base interactions energy: -219.091 where: short stacking energy: -101.869 Base-Backbone interact. energy: -0.113 local terms energy: -112.785875 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -25.189 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: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -325.127872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.127872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.127872 (E_RNA) where: Base-Base interactions energy: -216.413 where: short stacking energy: -95.803 Base-Backbone interact. energy: -0.257 local terms energy: -108.458070 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -293.685608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.685608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.685608 (E_RNA) where: Base-Base interactions energy: -199.879 where: short stacking energy: -81.462 Base-Backbone interact. energy: -0.672 local terms energy: -93.135287 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -17.833 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -299.873218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.873218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.873218 (E_RNA) where: Base-Base interactions energy: -211.099 where: short stacking energy: -96.824 Base-Backbone interact. energy: -0.463 local terms energy: -88.311992 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -170.888390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.888390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.888390 (E_RNA) where: Base-Base interactions energy: -101.310 where: short stacking energy: -37.905 Base-Backbone interact. energy: -0.166 local terms energy: -69.412604 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -6.981 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: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -113.446840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.446840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.446840 (E_RNA) where: Base-Base interactions energy: -40.880 where: short stacking energy: -40.880 Base-Backbone interact. energy: -1.479 local terms energy: -71.088082 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -378.121773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.121773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.121773 (E_RNA) where: Base-Base interactions energy: -267.799 where: short stacking energy: -103.593 Base-Backbone interact. energy: -0.478 local terms energy: -109.844760 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -358.395622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.395622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.395622 (E_RNA) where: Base-Base interactions energy: -247.289 where: short stacking energy: -99.511 Base-Backbone interact. energy: -0.619 local terms energy: -110.487597 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -25.195 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: 475 Temperature: 1.000000 Total energy: -358.172198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.172198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.172198 (E_RNA) where: Base-Base interactions energy: -249.374 where: short stacking energy: -106.155 Base-Backbone interact. energy: 0.781 local terms energy: -109.578792 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -343.511039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.511039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.511039 (E_RNA) where: Base-Base interactions energy: -226.842 where: short stacking energy: -106.204 Base-Backbone interact. energy: -1.663 local terms energy: -115.006152 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -338.639838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.639838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.639838 (E_RNA) where: Base-Base interactions energy: -240.065 where: short stacking energy: -87.202 Base-Backbone interact. energy: -0.520 local terms energy: -98.054094 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -333.087393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.087393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.087393 (E_RNA) where: Base-Base interactions energy: -217.496 where: short stacking energy: -92.026 Base-Backbone interact. energy: -0.276 local terms energy: -115.315316 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -30.804 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: 475 Temperature: 1.200000 Total energy: -268.192986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.192986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.192986 (E_RNA) where: Base-Base interactions energy: -173.406 where: short stacking energy: -90.864 Base-Backbone interact. energy: 0.233 local terms energy: -95.020626 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -292.533839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.533839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.533839 (E_RNA) where: Base-Base interactions energy: -200.370 where: short stacking energy: -80.164 Base-Backbone interact. energy: -0.990 local terms energy: -91.173487 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -162.019482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.019482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.019482 (E_RNA) where: Base-Base interactions energy: -87.195 where: short stacking energy: -42.847 Base-Backbone interact. energy: -0.488 local terms energy: -74.337331 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -113.053684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.053684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.053684 (E_RNA) where: Base-Base interactions energy: -43.983 where: short stacking energy: -42.435 Base-Backbone interact. energy: -0.280 local terms energy: -68.791269 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -364.094161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.094161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.094161 (E_RNA) where: Base-Base interactions energy: -250.013 where: short stacking energy: -99.735 Base-Backbone interact. energy: -0.109 local terms energy: -113.972617 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -374.726200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.726200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.726200 (E_RNA) where: Base-Base interactions energy: -258.418 where: short stacking energy: -105.972 Base-Backbone interact. energy: 0.707 local terms energy: -117.014527 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -349.305093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.305093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.305093 (E_RNA) where: Base-Base interactions energy: -228.277 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.959 local terms energy: -120.069469 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -17.732 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -348.616680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.616680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.616680 (E_RNA) where: Base-Base interactions energy: -239.516 where: short stacking energy: -100.371 Base-Backbone interact. energy: -0.188 local terms energy: -108.912891 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -338.886343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.886343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.886343 (E_RNA) where: Base-Base interactions energy: -231.928 where: short stacking energy: -108.835 Base-Backbone interact. energy: -0.270 local terms energy: -106.687918 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -327.524906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.524906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.524906 (E_RNA) where: Base-Base interactions energy: -222.666 where: short stacking energy: -91.730 Base-Backbone interact. energy: -0.216 local terms energy: -104.642869 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -312.404801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.404801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.404801 (E_RNA) where: Base-Base interactions energy: -209.097 where: short stacking energy: -83.790 Base-Backbone interact. energy: 1.239 local terms energy: -104.546877 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -261.190164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.190164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.190164 (E_RNA) where: Base-Base interactions energy: -173.475 where: short stacking energy: -66.071 Base-Backbone interact. energy: -0.197 local terms energy: -87.517837 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -12.910 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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -110.735087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.735087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.735087 (E_RNA) where: Base-Base interactions energy: -33.886 where: short stacking energy: -33.336 Base-Backbone interact. energy: 0.793 local terms energy: -77.642086 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: 3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -125.401145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.401145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.401145 (E_RNA) where: Base-Base interactions energy: -40.524 where: short stacking energy: -40.524 Base-Backbone interact. energy: 0.251 local terms energy: -85.128185 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -374.153498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.153498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.153498 (E_RNA) where: Base-Base interactions energy: -259.088 where: short stacking energy: -108.767 Base-Backbone interact. energy: -0.431 local terms energy: -114.634547 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -341.547133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.547133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.547133 (E_RNA) where: Base-Base interactions energy: -231.750 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.557 local terms energy: -109.240283 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -25.602 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: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -369.163656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.163656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.163656 (E_RNA) where: Base-Base interactions energy: -267.379 where: short stacking energy: -98.123 Base-Backbone interact. energy: 3.074 local terms energy: -104.858201 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -335.902388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.902388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.902388 (E_RNA) where: Base-Base interactions energy: -229.714 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.708 local terms energy: -105.480235 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -343.700831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.700831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.700831 (E_RNA) where: Base-Base interactions energy: -240.628 where: short stacking energy: -86.468 Base-Backbone interact. energy: -0.852 local terms energy: -102.220522 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -310.695047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.695047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.695047 (E_RNA) where: Base-Base interactions energy: -213.213 where: short stacking energy: -87.574 Base-Backbone interact. energy: -0.265 local terms energy: -97.216858 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -327.579487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.579487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.579487 (E_RNA) where: Base-Base interactions energy: -224.127 where: short stacking energy: -81.703 Base-Backbone interact. energy: -0.605 local terms energy: -102.847390 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -263.531837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.531837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.531837 (E_RNA) where: Base-Base interactions energy: -168.467 where: short stacking energy: -73.785 Base-Backbone interact. energy: -0.407 local terms energy: -94.658623 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -137.229464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.229464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.229464 (E_RNA) where: Base-Base interactions energy: -59.854 where: short stacking energy: -40.411 Base-Backbone interact. energy: 1.320 local terms energy: -78.695941 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -11.133 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: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -115.682991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.682991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.682991 (E_RNA) where: Base-Base interactions energy: -49.805 where: short stacking energy: -44.684 Base-Backbone interact. energy: -0.322 local terms energy: -65.556795 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -368.985723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.985723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.985723 (E_RNA) where: Base-Base interactions energy: -250.684 where: short stacking energy: -105.601 Base-Backbone interact. energy: -0.434 local terms energy: -117.867721 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -349.042322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.042322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.042322 (E_RNA) where: Base-Base interactions energy: -238.813 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.907 local terms energy: -109.322484 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -361.632336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.632336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.632336 (E_RNA) where: Base-Base interactions energy: -251.212 where: short stacking energy: -94.667 Base-Backbone interact. energy: 0.676 local terms energy: -111.095703 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -26.732 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: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -342.396352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.396352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.396352 (E_RNA) where: Base-Base interactions energy: -237.895 where: short stacking energy: -110.578 Base-Backbone interact. energy: -1.338 local terms energy: -103.162888 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -29.647 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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -322.283137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.283137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.283137 (E_RNA) where: Base-Base interactions energy: -213.472 where: short stacking energy: -94.078 Base-Backbone interact. energy: -1.167 local terms energy: -107.643366 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -345.843651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.843651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.843651 (E_RNA) where: Base-Base interactions energy: -241.644 where: short stacking energy: -88.483 Base-Backbone interact. energy: 3.988 local terms energy: -108.187863 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -307.034760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.034760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.034760 (E_RNA) where: Base-Base interactions energy: -203.128 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.641 local terms energy: -103.266028 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -19.382 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: 478 Temperature: 1.250000 Total energy: -251.803346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.803346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.803346 (E_RNA) where: Base-Base interactions energy: -160.360 where: short stacking energy: -76.161 Base-Backbone interact. energy: -0.062 local terms energy: -91.381248 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -119.162207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.162207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.162207 (E_RNA) where: Base-Base interactions energy: -43.331 where: short stacking energy: -38.223 Base-Backbone interact. energy: 0.148 local terms energy: -75.979197 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -145.866991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.866991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.866991 (E_RNA) where: Base-Base interactions energy: -68.727 where: short stacking energy: -44.725 Base-Backbone interact. energy: -0.347 local terms energy: -76.792776 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -363.246231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.246231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.246231 (E_RNA) where: Base-Base interactions energy: -243.279 where: short stacking energy: -100.874 Base-Backbone interact. energy: -0.628 local terms energy: -119.339547 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -367.201574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.201574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.201574 (E_RNA) where: Base-Base interactions energy: -257.305 where: short stacking energy: -88.126 Base-Backbone interact. energy: -0.950 local terms energy: -108.945941 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -347.559233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.559233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.559233 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -97.538 Base-Backbone interact. energy: -0.511 local terms energy: -119.394803 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -320.660675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.660675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.660675 (E_RNA) where: Base-Base interactions energy: -219.671 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.258 local terms energy: -100.731306 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -24.041 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: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -343.422734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.422734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.422734 (E_RNA) where: Base-Base interactions energy: -230.037 where: short stacking energy: -105.608 Base-Backbone interact. energy: -0.832 local terms energy: -112.554120 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -30.759 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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -341.166428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.166428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.166428 (E_RNA) where: Base-Base interactions energy: -251.489 where: short stacking energy: -92.370 Base-Backbone interact. energy: -0.057 local terms energy: -89.620451 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -334.483334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.483334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.483334 (E_RNA) where: Base-Base interactions energy: -230.360 where: short stacking energy: -92.195 Base-Backbone interact. energy: -0.773 local terms energy: -103.351129 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -25.779 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: 479 Temperature: 1.250000 Total energy: -256.369018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.369018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.369018 (E_RNA) where: Base-Base interactions energy: -166.113 where: short stacking energy: -82.682 Base-Backbone interact. energy: -0.289 local terms energy: -89.966970 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -122.737288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.737288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.737288 (E_RNA) where: Base-Base interactions energy: -43.289 where: short stacking energy: -41.588 Base-Backbone interact. energy: -0.230 local terms energy: -79.218221 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -106.182796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.182796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.182796 (E_RNA) where: Base-Base interactions energy: -43.671 where: short stacking energy: -37.694 Base-Backbone interact. energy: -0.089 local terms energy: -62.422720 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -11.059 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: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -377.856644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.856644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.856644 (E_RNA) where: Base-Base interactions energy: -261.765 where: short stacking energy: -93.993 Base-Backbone interact. energy: -0.891 local terms energy: -115.200399 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -26.463 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -360.079254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.079254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.079254 (E_RNA) where: Base-Base interactions energy: -245.851 where: short stacking energy: -91.860 Base-Backbone interact. energy: -0.135 local terms energy: -114.093093 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -342.132418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.132418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.132418 (E_RNA) where: Base-Base interactions energy: -228.704 where: short stacking energy: -101.143 Base-Backbone interact. energy: -0.808 local terms energy: -112.619683 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -15.231 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: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -315.928485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.928485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.928485 (E_RNA) where: Base-Base interactions energy: -217.454 where: short stacking energy: -96.145 Base-Backbone interact. energy: -1.161 local terms energy: -97.313888 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -356.268291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.268291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.268291 (E_RNA) where: Base-Base interactions energy: -256.350 where: short stacking energy: -89.584 Base-Backbone interact. energy: -0.377 local terms energy: -99.541619 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -311.184877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.184877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.184877 (E_RNA) where: Base-Base interactions energy: -211.662 where: short stacking energy: -91.313 Base-Backbone interact. energy: -0.838 local terms energy: -98.684912 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -23.327 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: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -332.197816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.197816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.197816 (E_RNA) where: Base-Base interactions energy: -244.947 where: short stacking energy: -93.602 Base-Backbone interact. energy: -0.810 local terms energy: -86.440497 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -10.813 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -27.850 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: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -255.178152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.178152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.178152 (E_RNA) where: Base-Base interactions energy: -163.501 where: short stacking energy: -76.672 Base-Backbone interact. energy: -0.137 local terms energy: -91.540605 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -18.239 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: 480 Temperature: 1.300000 Total energy: -142.074742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.074742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.074742 (E_RNA) where: Base-Base interactions energy: -82.525 where: short stacking energy: -48.827 Base-Backbone interact. energy: 0.073 local terms energy: -59.622663 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -110.755391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.755391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.755391 (E_RNA) where: Base-Base interactions energy: -51.668 where: short stacking energy: -26.910 Base-Backbone interact. energy: 0.050 local terms energy: -59.137392 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: 4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -372.407427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.407427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.407427 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -96.960 Base-Backbone interact. energy: -0.375 local terms energy: -115.338581 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -27.518 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: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -352.291479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.291479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.291479 (E_RNA) where: Base-Base interactions energy: -244.510 where: short stacking energy: -98.478 Base-Backbone interact. energy: -0.174 local terms energy: -107.606761 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -26.326 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: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -344.584048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.584048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.584048 (E_RNA) where: Base-Base interactions energy: -236.291 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.103 local terms energy: -108.189530 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -25.145 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -351.857361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.857361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.857361 (E_RNA) where: Base-Base interactions energy: -236.516 where: short stacking energy: -92.494 Base-Backbone interact. energy: 0.216 local terms energy: -115.556851 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -301.763922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.763922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.763922 (E_RNA) where: Base-Base interactions energy: -203.457 where: short stacking energy: -92.183 Base-Backbone interact. energy: -0.605 local terms energy: -97.701281 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -20.025 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: 481 Temperature: 1.150000 Total energy: -339.954979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.954979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.954979 (E_RNA) where: Base-Base interactions energy: -239.850 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.278 local terms energy: -99.826159 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -308.870744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.870744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.870744 (E_RNA) where: Base-Base interactions energy: -212.745 where: short stacking energy: -99.873 Base-Backbone interact. energy: -0.288 local terms energy: -95.838068 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -253.673686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.673686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.673686 (E_RNA) where: Base-Base interactions energy: -156.565 where: short stacking energy: -78.676 Base-Backbone interact. energy: -0.116 local terms energy: -96.992115 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -152.865861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.865861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.865861 (E_RNA) where: Base-Base interactions energy: -86.625 where: short stacking energy: -44.025 Base-Backbone interact. energy: 0.703 local terms energy: -66.943924 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -104.324105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.324105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.324105 (E_RNA) where: Base-Base interactions energy: -36.672 where: short stacking energy: -21.541 Base-Backbone interact. energy: -0.921 local terms energy: -66.731916 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: 2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -378.427957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.427957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.427957 (E_RNA) where: Base-Base interactions energy: -262.780 where: short stacking energy: -104.465 Base-Backbone interact. energy: -0.112 local terms energy: -115.536112 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -28.765 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -359.636596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.636596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.636596 (E_RNA) where: Base-Base interactions energy: -247.053 where: short stacking energy: -93.041 Base-Backbone interact. energy: -0.588 local terms energy: -111.994937 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -364.746687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.746687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.746687 (E_RNA) where: Base-Base interactions energy: -248.094 where: short stacking energy: -97.090 Base-Backbone interact. energy: -0.664 local terms energy: -115.988896 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -335.279134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.279134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.279134 (E_RNA) where: Base-Base interactions energy: -231.918 where: short stacking energy: -96.560 Base-Backbone interact. energy: -1.096 local terms energy: -102.265492 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -19.620 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: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -345.828763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.828763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.828763 (E_RNA) where: Base-Base interactions energy: -239.921 where: short stacking energy: -88.627 Base-Backbone interact. energy: -0.453 local terms energy: -105.454612 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -313.672097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.672097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.672097 (E_RNA) where: Base-Base interactions energy: -211.276 where: short stacking energy: -94.446 Base-Backbone interact. energy: -1.024 local terms energy: -101.371380 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -19.344 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: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -299.707566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.707566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.707566 (E_RNA) where: Base-Base interactions energy: -201.607 where: short stacking energy: -79.028 Base-Backbone interact. energy: -0.531 local terms energy: -97.569682 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -261.790379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.790379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.790379 (E_RNA) where: Base-Base interactions energy: -173.010 where: short stacking energy: -85.846 Base-Backbone interact. energy: 0.171 local terms energy: -88.951045 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -123.156799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.156799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.156799 (E_RNA) where: Base-Base interactions energy: -51.852 where: short stacking energy: -51.037 Base-Backbone interact. energy: -0.362 local terms energy: -70.943397 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -125.503323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.503323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.503323 (E_RNA) where: Base-Base interactions energy: -49.912 where: short stacking energy: -36.574 Base-Backbone interact. energy: -0.285 local terms energy: -75.306540 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -3.853 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -377.431635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.431635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.431635 (E_RNA) where: Base-Base interactions energy: -259.070 where: short stacking energy: -102.025 Base-Backbone interact. energy: -1.012 local terms energy: -117.349757 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -27.530 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -375.416390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.416390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.416390 (E_RNA) where: Base-Base interactions energy: -265.124 where: short stacking energy: -93.032 Base-Backbone interact. energy: -0.358 local terms energy: -109.933971 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -15.368 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: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -352.292956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.292956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.292956 (E_RNA) where: Base-Base interactions energy: -239.050 where: short stacking energy: -87.175 Base-Backbone interact. energy: -0.407 local terms energy: -112.836238 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -26.519 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -359.704476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.704476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.704476 (E_RNA) where: Base-Base interactions energy: -250.265 where: short stacking energy: -90.025 Base-Backbone interact. energy: -1.148 local terms energy: -108.291163 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -323.406719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.406719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.406719 (E_RNA) where: Base-Base interactions energy: -215.059 where: short stacking energy: -93.824 Base-Backbone interact. energy: -0.404 local terms energy: -107.943208 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -292.030692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.030692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.030692 (E_RNA) where: Base-Base interactions energy: -195.499 where: short stacking energy: -78.100 Base-Backbone interact. energy: -0.471 local terms energy: -96.060903 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -290.920842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.920842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.920842 (E_RNA) where: Base-Base interactions energy: -212.552 where: short stacking energy: -91.358 Base-Backbone interact. energy: -0.220 local terms energy: -78.149034 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -250.411756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.411756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.411756 (E_RNA) where: Base-Base interactions energy: -163.790 where: short stacking energy: -72.711 Base-Backbone interact. energy: 0.045 local terms energy: -86.666764 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -7.168 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -115.339124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.339124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.339124 (E_RNA) where: Base-Base interactions energy: -42.968 where: short stacking energy: -36.434 Base-Backbone interact. energy: -0.558 local terms energy: -71.812898 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -126.762176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.762176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.762176 (E_RNA) where: Base-Base interactions energy: -54.523 where: short stacking energy: -37.513 Base-Backbone interact. energy: -0.302 local terms energy: -71.936970 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -386.277385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.277385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.277385 (E_RNA) where: Base-Base interactions energy: -267.891 where: short stacking energy: -103.758 Base-Backbone interact. energy: -0.327 local terms energy: -118.059774 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -29.040 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: 484 Temperature: 0.950000 Total energy: -365.921367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.921367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.921367 (E_RNA) where: Base-Base interactions energy: -260.908 where: short stacking energy: -98.637 Base-Backbone interact. energy: 0.064 local terms energy: -105.077256 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -27.106 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: 484 Temperature: 1.000000 Total energy: -344.554114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.554114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.554114 (E_RNA) where: Base-Base interactions energy: -237.460 where: short stacking energy: -92.847 Base-Backbone interact. energy: -0.172 local terms energy: -106.922551 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -358.721869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.721869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.721869 (E_RNA) where: Base-Base interactions energy: -247.267 where: short stacking energy: -77.904 Base-Backbone interact. energy: -1.027 local terms energy: -110.427501 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -311.608732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.608732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.608732 (E_RNA) where: Base-Base interactions energy: -221.756 where: short stacking energy: -88.482 Base-Backbone interact. energy: -0.412 local terms energy: -89.440483 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -13.598 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: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -316.565865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.565865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.565865 (E_RNA) where: Base-Base interactions energy: -221.146 where: short stacking energy: -98.213 Base-Backbone interact. energy: -0.676 local terms energy: -94.743040 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -20.009 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -316.073841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.073841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.073841 (E_RNA) where: Base-Base interactions energy: -206.500 where: short stacking energy: -95.297 Base-Backbone interact. energy: -0.242 local terms energy: -109.331481 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -24.139 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: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -247.610523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.610523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.610523 (E_RNA) where: Base-Base interactions energy: -155.712 where: short stacking energy: -76.126 Base-Backbone interact. energy: -0.100 local terms energy: -91.798608 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -21.097 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: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -129.070726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.070726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.070726 (E_RNA) where: Base-Base interactions energy: -69.440 where: short stacking energy: -26.098 Base-Backbone interact. energy: 1.283 local terms energy: -60.913765 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -2.508 tors. eta vs tors. theta energy: 4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -123.587338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.587338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.587338 (E_RNA) where: Base-Base interactions energy: -60.654 where: short stacking energy: -35.356 Base-Backbone interact. energy: 0.341 local terms energy: -63.274435 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -365.427046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.427046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.427046 (E_RNA) where: Base-Base interactions energy: -257.118 where: short stacking energy: -100.779 Base-Backbone interact. energy: -0.289 local terms energy: -108.020293 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -27.829 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: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -373.696995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.696995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.696995 (E_RNA) where: Base-Base interactions energy: -268.258 where: short stacking energy: -103.127 Base-Backbone interact. energy: -0.347 local terms energy: -105.092175 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -346.728229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.728229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.728229 (E_RNA) where: Base-Base interactions energy: -231.754 where: short stacking energy: -100.441 Base-Backbone interact. energy: -0.341 local terms energy: -114.633404 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -355.133061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.133061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.133061 (E_RNA) where: Base-Base interactions energy: -254.018 where: short stacking energy: -91.962 Base-Backbone interact. energy: -0.233 local terms energy: -100.882389 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -325.719837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.719837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.719837 (E_RNA) where: Base-Base interactions energy: -228.173 where: short stacking energy: -99.010 Base-Backbone interact. energy: -0.057 local terms energy: -97.489190 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -29.664 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: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -322.262994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.262994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.262994 (E_RNA) where: Base-Base interactions energy: -216.265 where: short stacking energy: -93.436 Base-Backbone interact. energy: 0.238 local terms energy: -106.236269 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -305.891619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.891619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.891619 (E_RNA) where: Base-Base interactions energy: -204.091 where: short stacking energy: -90.107 Base-Backbone interact. energy: -0.313 local terms energy: -101.487102 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -252.405089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.405089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.405089 (E_RNA) where: Base-Base interactions energy: -152.169 where: short stacking energy: -69.218 Base-Backbone interact. energy: -0.868 local terms energy: -99.368099 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -13.065 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: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -155.080835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.080835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.080835 (E_RNA) where: Base-Base interactions energy: -79.848 where: short stacking energy: -44.169 Base-Backbone interact. energy: -1.112 local terms energy: -74.121175 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -117.377718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.377718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.377718 (E_RNA) where: Base-Base interactions energy: -53.605 where: short stacking energy: -44.056 Base-Backbone interact. energy: -0.135 local terms energy: -63.637741 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -376.645658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.645658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.645658 (E_RNA) where: Base-Base interactions energy: -271.360 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.564 local terms energy: -104.722067 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -373.069380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.069380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.069380 (E_RNA) where: Base-Base interactions energy: -260.075 where: short stacking energy: -97.271 Base-Backbone interact. energy: -0.686 local terms energy: -112.308341 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -29.792 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -368.124259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.124259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.124259 (E_RNA) where: Base-Base interactions energy: -260.202 where: short stacking energy: -104.118 Base-Backbone interact. energy: -0.511 local terms energy: -107.411096 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -351.602972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.602972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.602972 (E_RNA) where: Base-Base interactions energy: -243.651 where: short stacking energy: -100.655 Base-Backbone interact. energy: -0.122 local terms energy: -107.829791 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -347.093441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.093441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.093441 (E_RNA) where: Base-Base interactions energy: -236.188 where: short stacking energy: -109.711 Base-Backbone interact. energy: -1.963 local terms energy: -108.942250 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -305.564068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.564068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.564068 (E_RNA) where: Base-Base interactions energy: -221.207 where: short stacking energy: -86.799 Base-Backbone interact. energy: -0.069 local terms energy: -84.288092 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -313.450870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.450870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.450870 (E_RNA) where: Base-Base interactions energy: -209.511 where: short stacking energy: -91.545 Base-Backbone interact. energy: -2.123 local terms energy: -101.817278 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -246.939939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.939939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.939939 (E_RNA) where: Base-Base interactions energy: -158.799 where: short stacking energy: -71.583 Base-Backbone interact. energy: 0.190 local terms energy: -88.330832 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -15.866 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: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -117.218805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.218805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.218805 (E_RNA) where: Base-Base interactions energy: -39.748 where: short stacking energy: -31.385 Base-Backbone interact. energy: 2.035 local terms energy: -79.505043 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -122.719995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.719995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.719995 (E_RNA) where: Base-Base interactions energy: -66.846 where: short stacking energy: -45.024 Base-Backbone interact. energy: -0.282 local terms energy: -55.591981 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: 0.389 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -383.419375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.419375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.419375 (E_RNA) where: Base-Base interactions energy: -268.984 where: short stacking energy: -94.845 Base-Backbone interact. energy: -0.846 local terms energy: -113.589150 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -374.967500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.967500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.967500 (E_RNA) where: Base-Base interactions energy: -263.902 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.779 local terms energy: -110.286534 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -373.883684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.883684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.883684 (E_RNA) where: Base-Base interactions energy: -258.970 where: short stacking energy: -104.668 Base-Backbone interact. energy: -0.638 local terms energy: -114.276082 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -344.887078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.887078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.887078 (E_RNA) where: Base-Base interactions energy: -235.618 where: short stacking energy: -94.939 Base-Backbone interact. energy: -0.398 local terms energy: -108.871386 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -25.692 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: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -320.069286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.069286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.069286 (E_RNA) where: Base-Base interactions energy: -219.540 where: short stacking energy: -77.611 Base-Backbone interact. energy: -0.227 local terms energy: -100.301740 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -26.953 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: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -308.432837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.432837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.432837 (E_RNA) where: Base-Base interactions energy: -208.332 where: short stacking energy: -84.293 Base-Backbone interact. energy: -0.298 local terms energy: -99.802200 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -315.196525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.196525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.196525 (E_RNA) where: Base-Base interactions energy: -209.268 where: short stacking energy: -94.498 Base-Backbone interact. energy: -0.445 local terms energy: -105.482824 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -260.691175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.691175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.691175 (E_RNA) where: Base-Base interactions energy: -170.027 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.387 local terms energy: -90.277331 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -126.014661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.014661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.014661 (E_RNA) where: Base-Base interactions energy: -55.672 where: short stacking energy: -36.971 Base-Backbone interact. energy: -0.595 local terms energy: -69.747863 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -124.311064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.311064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.311064 (E_RNA) where: Base-Base interactions energy: -55.919 where: short stacking energy: -49.631 Base-Backbone interact. energy: -0.086 local terms energy: -68.306113 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -380.272945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.272945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.272945 (E_RNA) where: Base-Base interactions energy: -264.592 where: short stacking energy: -102.315 Base-Backbone interact. energy: -0.217 local terms energy: -115.463823 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -351.597200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.597200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.597200 (E_RNA) where: Base-Base interactions energy: -254.474 where: short stacking energy: -88.987 Base-Backbone interact. energy: 0.223 local terms energy: -97.345944 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -354.725019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.725019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.725019 (E_RNA) where: Base-Base interactions energy: -246.576 where: short stacking energy: -96.769 Base-Backbone interact. energy: -1.145 local terms energy: -107.003970 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -366.816302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.816302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.816302 (E_RNA) where: Base-Base interactions energy: -262.702 where: short stacking energy: -96.734 Base-Backbone interact. energy: -0.318 local terms energy: -103.795889 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -330.682651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.682651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.682651 (E_RNA) where: Base-Base interactions energy: -222.628 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.127 local terms energy: -107.927136 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -302.504870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.504870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.504870 (E_RNA) where: Base-Base interactions energy: -198.399 where: short stacking energy: -83.490 Base-Backbone interact. energy: -0.389 local terms energy: -103.716514 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -26.026 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: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -315.663657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.663657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.663657 (E_RNA) where: Base-Base interactions energy: -217.010 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.091 local terms energy: -98.562712 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -257.847253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.847253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.847253 (E_RNA) where: Base-Base interactions energy: -179.315 where: short stacking energy: -83.130 Base-Backbone interact. energy: 0.710 local terms energy: -79.242849 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -17.960 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: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -127.650493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.650493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.650493 (E_RNA) where: Base-Base interactions energy: -52.348 where: short stacking energy: -47.955 Base-Backbone interact. energy: -0.355 local terms energy: -74.946599 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -106.604243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.604243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.604243 (E_RNA) where: Base-Base interactions energy: -43.053 where: short stacking energy: -21.760 Base-Backbone interact. energy: 2.384 local terms energy: -65.935084 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: 7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -381.044954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.044954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.044954 (E_RNA) where: Base-Base interactions energy: -258.059 where: short stacking energy: -106.801 Base-Backbone interact. energy: -0.553 local terms energy: -122.432885 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -30.490 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -373.250014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.250014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.250014 (E_RNA) where: Base-Base interactions energy: -261.753 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.325 local terms energy: -111.172369 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -333.197522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.197522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.197522 (E_RNA) where: Base-Base interactions energy: -232.107 where: short stacking energy: -83.596 Base-Backbone interact. energy: -0.294 local terms energy: -100.796318 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -365.368322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.368322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.368322 (E_RNA) where: Base-Base interactions energy: -251.944 where: short stacking energy: -96.924 Base-Backbone interact. energy: -1.084 local terms energy: -112.340406 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -324.829245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.829245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.829245 (E_RNA) where: Base-Base interactions energy: -225.723 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.840 local terms energy: -98.265958 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -316.552988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.552988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.552988 (E_RNA) where: Base-Base interactions energy: -217.201 where: short stacking energy: -100.626 Base-Backbone interact. energy: 1.005 local terms energy: -100.357761 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -316.842631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.842631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.842631 (E_RNA) where: Base-Base interactions energy: -222.684 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.191 local terms energy: -93.967233 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -259.970583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.970583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.970583 (E_RNA) where: Base-Base interactions energy: -162.295 where: short stacking energy: -78.004 Base-Backbone interact. energy: 0.905 local terms energy: -98.580885 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -119.963805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.963805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.963805 (E_RNA) where: Base-Base interactions energy: -50.536 where: short stacking energy: -48.527 Base-Backbone interact. energy: -0.084 local terms energy: -69.343648 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -3.533 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: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -119.553371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.553371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.553371 (E_RNA) where: Base-Base interactions energy: -40.204 where: short stacking energy: -38.103 Base-Backbone interact. energy: -0.320 local terms energy: -79.029529 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -375.343836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.343836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.343836 (E_RNA) where: Base-Base interactions energy: -258.472 where: short stacking energy: -97.282 Base-Backbone interact. energy: -0.679 local terms energy: -116.192581 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -29.094 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: 490 Temperature: 0.950000 Total energy: -375.762584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.762584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.762584 (E_RNA) where: Base-Base interactions energy: -270.042 where: short stacking energy: -99.989 Base-Backbone interact. energy: -0.354 local terms energy: -105.366786 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -364.802086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.802086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.802086 (E_RNA) where: Base-Base interactions energy: -252.925 where: short stacking energy: -95.482 Base-Backbone interact. energy: -0.248 local terms energy: -111.628749 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -347.802392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.802392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.802392 (E_RNA) where: Base-Base interactions energy: -244.861 where: short stacking energy: -96.961 Base-Backbone interact. energy: 0.002 local terms energy: -102.943409 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -22.393 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: 490 Temperature: 1.100000 Total energy: -330.985495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.985495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.985495 (E_RNA) where: Base-Base interactions energy: -231.606 where: short stacking energy: -100.090 Base-Backbone interact. energy: 0.256 local terms energy: -99.636182 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -316.686137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.686137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.686137 (E_RNA) where: Base-Base interactions energy: -220.045 where: short stacking energy: -90.098 Base-Backbone interact. energy: -0.298 local terms energy: -96.343108 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -325.246338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.246338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.246338 (E_RNA) where: Base-Base interactions energy: -221.861 where: short stacking energy: -88.023 Base-Backbone interact. energy: -0.875 local terms energy: -102.510294 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -252.194918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.194918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.194918 (E_RNA) where: Base-Base interactions energy: -162.682 where: short stacking energy: -84.097 Base-Backbone interact. energy: -0.229 local terms energy: -89.283328 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -19.611 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: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -125.235170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.235170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.235170 (E_RNA) where: Base-Base interactions energy: -50.613 where: short stacking energy: -48.351 Base-Backbone interact. energy: -0.943 local terms energy: -73.679417 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -112.670544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.670544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.670544 (E_RNA) where: Base-Base interactions energy: -40.558 where: short stacking energy: -27.047 Base-Backbone interact. energy: -0.795 local terms energy: -71.317526 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -7.333 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: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -377.670999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.670999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.670999 (E_RNA) where: Base-Base interactions energy: -260.893 where: short stacking energy: -99.639 Base-Backbone interact. energy: -0.715 local terms energy: -116.063507 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -367.098278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.098278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.098278 (E_RNA) where: Base-Base interactions energy: -255.368 where: short stacking energy: -103.165 Base-Backbone interact. energy: -0.369 local terms energy: -111.360942 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -367.421836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.421836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.421836 (E_RNA) where: Base-Base interactions energy: -262.503 where: short stacking energy: -91.258 Base-Backbone interact. energy: 0.983 local terms energy: -105.902165 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -343.349732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.349732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.349732 (E_RNA) where: Base-Base interactions energy: -233.212 where: short stacking energy: -108.367 Base-Backbone interact. energy: 0.497 local terms energy: -110.634237 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -25.815 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: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -339.604162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.604162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.604162 (E_RNA) where: Base-Base interactions energy: -231.449 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.614 local terms energy: -107.541038 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -326.229638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.229638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.229638 (E_RNA) where: Base-Base interactions energy: -218.732 where: short stacking energy: -101.700 Base-Backbone interact. energy: 0.826 local terms energy: -108.323160 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -297.293449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.293449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.293449 (E_RNA) where: Base-Base interactions energy: -199.434 where: short stacking energy: -77.381 Base-Backbone interact. energy: -0.134 local terms energy: -97.725904 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -19.523 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: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -250.539174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.539174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.539174 (E_RNA) where: Base-Base interactions energy: -161.557 where: short stacking energy: -72.775 Base-Backbone interact. energy: -0.918 local terms energy: -88.063864 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -14.436 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: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -117.776604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.776604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.776604 (E_RNA) where: Base-Base interactions energy: -48.067 where: short stacking energy: -38.970 Base-Backbone interact. energy: -0.321 local terms energy: -69.388187 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -124.624277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.624277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.624277 (E_RNA) where: Base-Base interactions energy: -62.533 where: short stacking energy: -34.924 Base-Backbone interact. energy: -0.612 local terms energy: -61.479577 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: 4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -375.854729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.854729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.854729 (E_RNA) where: Base-Base interactions energy: -268.059 where: short stacking energy: -102.862 Base-Backbone interact. energy: -0.467 local terms energy: -107.328836 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -374.489474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.489474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.489474 (E_RNA) where: Base-Base interactions energy: -260.515 where: short stacking energy: -98.587 Base-Backbone interact. energy: -0.755 local terms energy: -113.219539 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -23.817 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: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -346.074532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.074532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.074532 (E_RNA) where: Base-Base interactions energy: -235.390 where: short stacking energy: -103.618 Base-Backbone interact. energy: 2.627 local terms energy: -113.311418 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -26.319 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: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -350.786455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.786455 (E_RNA) where: Base-Base interactions energy: -244.709 where: short stacking energy: -91.674 Base-Backbone interact. energy: 1.140 local terms energy: -107.217182 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -23.313 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: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -332.518442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.518442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.518442 (E_RNA) where: Base-Base interactions energy: -228.535 where: short stacking energy: -94.502 Base-Backbone interact. energy: -0.275 local terms energy: -103.707922 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -13.495 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: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -338.762142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.762142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.762142 (E_RNA) where: Base-Base interactions energy: -249.112 where: short stacking energy: -97.905 Base-Backbone interact. energy: 0.930 local terms energy: -90.580412 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -26.393 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: 492 Temperature: 1.200000 Total energy: -273.206494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.206494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.206494 (E_RNA) where: Base-Base interactions energy: -176.299 where: short stacking energy: -91.824 Base-Backbone interact. energy: -0.362 local terms energy: -96.545957 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -294.397768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.397768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.397768 (E_RNA) where: Base-Base interactions energy: -206.535 where: short stacking energy: -91.792 Base-Backbone interact. energy: -1.063 local terms energy: -86.800155 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -129.979569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.979569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.979569 (E_RNA) where: Base-Base interactions energy: -63.394 where: short stacking energy: -30.660 Base-Backbone interact. energy: -0.456 local terms energy: -66.129073 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -114.096143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.096143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.096143 (E_RNA) where: Base-Base interactions energy: -40.760 where: short stacking energy: -40.760 Base-Backbone interact. energy: -0.313 local terms energy: -73.022605 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -9.783 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: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -374.709625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.709625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.709625 (E_RNA) where: Base-Base interactions energy: -260.455 where: short stacking energy: -96.054 Base-Backbone interact. energy: -0.822 local terms energy: -113.433540 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -370.756609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.756609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.756609 (E_RNA) where: Base-Base interactions energy: -258.694 where: short stacking energy: -98.192 Base-Backbone interact. energy: -2.619 local terms energy: -109.443879 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -349.590171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.590171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.590171 (E_RNA) where: Base-Base interactions energy: -243.025 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.092 local terms energy: -106.473436 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -31.120 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: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -353.872246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.872246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.872246 (E_RNA) where: Base-Base interactions energy: -248.389 where: short stacking energy: -88.899 Base-Backbone interact. energy: -0.431 local terms energy: -105.053219 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -326.264905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.264905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.264905 (E_RNA) where: Base-Base interactions energy: -226.653 where: short stacking energy: -96.776 Base-Backbone interact. energy: 0.214 local terms energy: -99.825839 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -26.012 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: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -341.820197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.820197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.820197 (E_RNA) where: Base-Base interactions energy: -248.991 where: short stacking energy: -92.333 Base-Backbone interact. energy: -0.425 local terms energy: -92.404411 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -261.134978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.134978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.134978 (E_RNA) where: Base-Base interactions energy: -170.993 where: short stacking energy: -85.082 Base-Backbone interact. energy: -0.333 local terms energy: -89.809848 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -302.446070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.446070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.446070 (E_RNA) where: Base-Base interactions energy: -210.090 where: short stacking energy: -88.426 Base-Backbone interact. energy: -0.583 local terms energy: -91.772944 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -121.754536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.754536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.754536 (E_RNA) where: Base-Base interactions energy: -46.656 where: short stacking energy: -42.878 Base-Backbone interact. energy: -0.069 local terms energy: -75.029611 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -7.920 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: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -106.195524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.195524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.195524 (E_RNA) where: Base-Base interactions energy: -36.264 where: short stacking energy: -35.871 Base-Backbone interact. energy: 0.328 local terms energy: -70.259600 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: 0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -372.310817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.310817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.310817 (E_RNA) where: Base-Base interactions energy: -270.629 where: short stacking energy: -94.679 Base-Backbone interact. energy: 0.912 local terms energy: -102.593707 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -20.888 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: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -369.577170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.577170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.577170 (E_RNA) where: Base-Base interactions energy: -258.125 where: short stacking energy: -101.396 Base-Backbone interact. energy: -0.160 local terms energy: -111.292524 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -354.140130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.140130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.140130 (E_RNA) where: Base-Base interactions energy: -248.759 where: short stacking energy: -102.223 Base-Backbone interact. energy: -0.187 local terms energy: -105.193634 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -28.311 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: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -338.368461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.368461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.368461 (E_RNA) where: Base-Base interactions energy: -227.856 where: short stacking energy: -103.308 Base-Backbone interact. energy: -0.097 local terms energy: -110.415872 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -356.117798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.117798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.117798 (E_RNA) where: Base-Base interactions energy: -247.585 where: short stacking energy: -98.046 Base-Backbone interact. energy: -0.391 local terms energy: -108.142359 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -323.755326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.755326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.755326 (E_RNA) where: Base-Base interactions energy: -217.615 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.054 local terms energy: -106.085998 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -300.950785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.950785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.950785 (E_RNA) where: Base-Base interactions energy: -193.077 where: short stacking energy: -82.502 Base-Backbone interact. energy: -1.629 local terms energy: -106.245207 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -21.602 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -250.596744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.596744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.596744 (E_RNA) where: Base-Base interactions energy: -164.493 where: short stacking energy: -81.090 Base-Backbone interact. energy: -0.701 local terms energy: -85.402637 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -18.613 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: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -116.030887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.030887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.030887 (E_RNA) where: Base-Base interactions energy: -45.055 where: short stacking energy: -42.218 Base-Backbone interact. energy: -0.424 local terms energy: -70.552704 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -8.783 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -121.914680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.914680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.914680 (E_RNA) where: Base-Base interactions energy: -59.920 where: short stacking energy: -40.769 Base-Backbone interact. energy: 0.151 local terms energy: -62.146233 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -374.893377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.893377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.893377 (E_RNA) where: Base-Base interactions energy: -256.331 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.340 local terms energy: -118.222657 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -358.043649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.043649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.043649 (E_RNA) where: Base-Base interactions energy: -247.225 where: short stacking energy: -104.554 Base-Backbone interact. energy: -0.304 local terms energy: -110.514480 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -361.966726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.966726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.966726 (E_RNA) where: Base-Base interactions energy: -246.656 where: short stacking energy: -96.066 Base-Backbone interact. energy: -1.161 local terms energy: -114.150329 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -28.432 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: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -344.379272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.379272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.379272 (E_RNA) where: Base-Base interactions energy: -243.262 where: short stacking energy: -88.502 Base-Backbone interact. energy: -0.898 local terms energy: -100.219369 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -335.618090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.618090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.618090 (E_RNA) where: Base-Base interactions energy: -229.738 where: short stacking energy: -102.790 Base-Backbone interact. energy: -0.817 local terms energy: -105.063475 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -307.409989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.409989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.409989 (E_RNA) where: Base-Base interactions energy: -208.746 where: short stacking energy: -89.693 Base-Backbone interact. energy: 1.045 local terms energy: -99.709041 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -17.547 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: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -312.748665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.748665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.748665 (E_RNA) where: Base-Base interactions energy: -227.534 where: short stacking energy: -98.325 Base-Backbone interact. energy: -0.520 local terms energy: -84.694774 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -251.424974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.424974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.424974 (E_RNA) where: Base-Base interactions energy: -165.422 where: short stacking energy: -81.064 Base-Backbone interact. energy: -0.136 local terms energy: -85.867267 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -18.930 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: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -113.454165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.454165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.454165 (E_RNA) where: Base-Base interactions energy: -45.154 where: short stacking energy: -24.261 Base-Backbone interact. energy: -0.704 local terms energy: -67.596247 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: 4.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -126.694052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.694052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.694052 (E_RNA) where: Base-Base interactions energy: -58.060 where: short stacking energy: -39.790 Base-Backbone interact. energy: -0.318 local terms energy: -68.315168 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -364.877832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.877832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.877832 (E_RNA) where: Base-Base interactions energy: -246.177 where: short stacking energy: -102.186 Base-Backbone interact. energy: -0.528 local terms energy: -118.172469 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -32.709 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: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -373.034715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.034715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.034715 (E_RNA) where: Base-Base interactions energy: -265.563 where: short stacking energy: -98.625 Base-Backbone interact. energy: -0.755 local terms energy: -106.717029 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -353.602880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.602880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.602880 (E_RNA) where: Base-Base interactions energy: -248.822 where: short stacking energy: -96.202 Base-Backbone interact. energy: -1.022 local terms energy: -103.758498 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -358.680747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.680747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.680747 (E_RNA) where: Base-Base interactions energy: -244.522 where: short stacking energy: -93.846 Base-Backbone interact. energy: -0.311 local terms energy: -113.847745 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -25.123 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: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -323.857315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.857315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.857315 (E_RNA) where: Base-Base interactions energy: -222.765 where: short stacking energy: -88.996 Base-Backbone interact. energy: -0.302 local terms energy: -100.789709 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -323.477946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.477946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.477946 (E_RNA) where: Base-Base interactions energy: -217.848 where: short stacking energy: -102.792 Base-Backbone interact. energy: 0.002 local terms energy: -105.632191 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -30.954 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: 496 Temperature: 1.200000 Total energy: -258.032566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.032566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.032566 (E_RNA) where: Base-Base interactions energy: -167.691 where: short stacking energy: -80.583 Base-Backbone interact. energy: 1.408 local terms energy: -91.749200 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -305.062869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.062869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.062869 (E_RNA) where: Base-Base interactions energy: -214.183 where: short stacking energy: -87.685 Base-Backbone interact. energy: 0.774 local terms energy: -91.654174 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -127.526283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.526283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.526283 (E_RNA) where: Base-Base interactions energy: -63.887 where: short stacking energy: -59.899 Base-Backbone interact. energy: -0.238 local terms energy: -63.401662 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -112.002462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.002462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.002462 (E_RNA) where: Base-Base interactions energy: -44.005 where: short stacking energy: -35.980 Base-Backbone interact. energy: -0.156 local terms energy: -67.841526 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -4.050 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: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -376.092793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.092793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.092793 (E_RNA) where: Base-Base interactions energy: -266.012 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.232 local terms energy: -109.848219 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -371.876115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.876115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.876115 (E_RNA) where: Base-Base interactions energy: -269.812 where: short stacking energy: -101.831 Base-Backbone interact. energy: 0.111 local terms energy: -102.174704 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -351.836754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.836754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.836754 (E_RNA) where: Base-Base interactions energy: -242.680 where: short stacking energy: -102.524 Base-Backbone interact. energy: -0.683 local terms energy: -108.473081 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -26.791 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: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -350.317884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.317884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.317884 (E_RNA) where: Base-Base interactions energy: -249.392 where: short stacking energy: -92.306 Base-Backbone interact. energy: -0.255 local terms energy: -100.671509 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -333.474172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.474172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.474172 (E_RNA) where: Base-Base interactions energy: -232.236 where: short stacking energy: -104.069 Base-Backbone interact. energy: -0.519 local terms energy: -100.718615 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -16.426 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: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -319.413611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.413611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.413611 (E_RNA) where: Base-Base interactions energy: -219.144 where: short stacking energy: -84.604 Base-Backbone interact. energy: -0.369 local terms energy: -99.900530 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -19.489 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: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -299.973235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.973235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.973235 (E_RNA) where: Base-Base interactions energy: -195.551 where: short stacking energy: -98.858 Base-Backbone interact. energy: -0.101 local terms energy: -104.320886 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -25.665 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: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -316.035598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.035598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.035598 (E_RNA) where: Base-Base interactions energy: -214.897 where: short stacking energy: -100.175 Base-Backbone interact. energy: -0.178 local terms energy: -100.960459 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -153.283246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.283246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.283246 (E_RNA) where: Base-Base interactions energy: -79.592 where: short stacking energy: -39.056 Base-Backbone interact. energy: -0.721 local terms energy: -72.970097 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -6.593 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: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -116.168916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.168916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.168916 (E_RNA) where: Base-Base interactions energy: -46.428 where: short stacking energy: -39.863 Base-Backbone interact. energy: 1.211 local terms energy: -70.952748 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -378.850226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.850226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.850226 (E_RNA) where: Base-Base interactions energy: -263.079 where: short stacking energy: -98.186 Base-Backbone interact. energy: -0.479 local terms energy: -115.292173 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -28.098 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: 498 Temperature: 0.950000 Total energy: -367.830239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.830239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.830239 (E_RNA) where: Base-Base interactions energy: -245.777 where: short stacking energy: -98.421 Base-Backbone interact. energy: -0.751 local terms energy: -121.302071 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -345.822864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.822864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.822864 (E_RNA) where: Base-Base interactions energy: -246.729 where: short stacking energy: -83.239 Base-Backbone interact. energy: -0.688 local terms energy: -98.406051 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -14.866 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -345.441272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.441272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.441272 (E_RNA) where: Base-Base interactions energy: -247.966 where: short stacking energy: -93.969 Base-Backbone interact. energy: -0.037 local terms energy: -97.438347 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -23.968 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: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -330.218484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.218484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.218484 (E_RNA) where: Base-Base interactions energy: -228.807 where: short stacking energy: -101.929 Base-Backbone interact. energy: -0.144 local terms energy: -101.266657 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -18.316 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: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -317.884035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.884035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.884035 (E_RNA) where: Base-Base interactions energy: -218.119 where: short stacking energy: -95.794 Base-Backbone interact. energy: -0.332 local terms energy: -99.432834 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -306.707275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.707275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.707275 (E_RNA) where: Base-Base interactions energy: -201.379 where: short stacking energy: -81.531 Base-Backbone interact. energy: -0.916 local terms energy: -104.412494 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -22.411 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: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -264.597872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.597872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.597872 (E_RNA) where: Base-Base interactions energy: -162.405 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.160 local terms energy: -102.033067 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -24.568 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: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -115.517734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.517734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.517734 (E_RNA) where: Base-Base interactions energy: -62.447 where: short stacking energy: -47.491 Base-Backbone interact. energy: -0.356 local terms energy: -52.715422 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -160.360380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.360380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.360380 (E_RNA) where: Base-Base interactions energy: -86.232 where: short stacking energy: -48.349 Base-Backbone interact. energy: -0.222 local terms energy: -73.905423 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -8.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -376.362237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.362237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.362237 (E_RNA) where: Base-Base interactions energy: -266.218 where: short stacking energy: -98.659 Base-Backbone interact. energy: 0.442 local terms energy: -110.585903 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -356.308205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.308205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.308205 (E_RNA) where: Base-Base interactions energy: -243.815 where: short stacking energy: -96.221 Base-Backbone interact. energy: -0.012 local terms energy: -112.481185 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -360.472409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.472409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.472409 (E_RNA) where: Base-Base interactions energy: -251.392 where: short stacking energy: -103.277 Base-Backbone interact. energy: -0.163 local terms energy: -108.917416 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -349.299236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.299236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.299236 (E_RNA) where: Base-Base interactions energy: -230.335 where: short stacking energy: -110.280 Base-Backbone interact. energy: -0.202 local terms energy: -118.762483 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -338.198020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.198020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.198020 (E_RNA) where: Base-Base interactions energy: -232.309 where: short stacking energy: -85.499 Base-Backbone interact. energy: -0.278 local terms energy: -105.611459 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -320.751079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.751079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.751079 (E_RNA) where: Base-Base interactions energy: -225.616 where: short stacking energy: -102.424 Base-Backbone interact. energy: -0.050 local terms energy: -95.084512 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -28.341 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: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -293.821066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.821066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.821066 (E_RNA) where: Base-Base interactions energy: -197.123 where: short stacking energy: -79.941 Base-Backbone interact. energy: 0.586 local terms energy: -97.283990 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -256.216384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.216384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.216384 (E_RNA) where: Base-Base interactions energy: -163.503 where: short stacking energy: -82.926 Base-Backbone interact. energy: 0.514 local terms energy: -93.227619 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -143.200901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.200901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.200901 (E_RNA) where: Base-Base interactions energy: -60.939 where: short stacking energy: -51.610 Base-Backbone interact. energy: -0.193 local terms energy: -82.069430 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -163.871944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.871944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.871944 (E_RNA) where: Base-Base interactions energy: -90.091 where: short stacking energy: -54.721 Base-Backbone interact. energy: 0.010 local terms energy: -73.790668 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -366.719868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.719868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.719868 (E_RNA) where: Base-Base interactions energy: -255.110 where: short stacking energy: -98.168 Base-Backbone interact. energy: -0.478 local terms energy: -111.131847 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -369.836870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.836870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.836870 (E_RNA) where: Base-Base interactions energy: -260.012 where: short stacking energy: -99.031 Base-Backbone interact. energy: 0.034 local terms energy: -109.858252 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -343.013023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.013023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.013023 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -108.964 Base-Backbone interact. energy: -0.015 local terms energy: -107.505660 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -366.759038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.759038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.759038 (E_RNA) where: Base-Base interactions energy: -260.810 where: short stacking energy: -101.980 Base-Backbone interact. energy: -0.512 local terms energy: -105.437421 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -341.492278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.492278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.492278 (E_RNA) where: Base-Base interactions energy: -244.669 where: short stacking energy: -96.924 Base-Backbone interact. energy: -0.238 local terms energy: -96.585430 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -29.062 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: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -312.075152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.075152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.075152 (E_RNA) where: Base-Base interactions energy: -202.660 where: short stacking energy: -89.030 Base-Backbone interact. energy: -0.349 local terms energy: -109.066598 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -301.008950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.008950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.008950 (E_RNA) where: Base-Base interactions energy: -205.586 where: short stacking energy: -75.399 Base-Backbone interact. energy: 0.375 local terms energy: -95.797237 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -17.407 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: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -242.702062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.702062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.702062 (E_RNA) where: Base-Base interactions energy: -151.298 where: short stacking energy: -75.947 Base-Backbone interact. energy: -0.319 local terms energy: -91.085441 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -13.841 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: 500 Temperature: 1.300000 Total energy: -125.221545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.221545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.221545 (E_RNA) where: Base-Base interactions energy: -44.161 where: short stacking energy: -32.175 Base-Backbone interact. energy: -1.245 local terms energy: -79.815477 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -124.242319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.242319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.242319 (E_RNA) where: Base-Base interactions energy: -55.864 where: short stacking energy: -41.331 Base-Backbone interact. energy: -0.445 local terms energy: -67.933153 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -367.224895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.224895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.224895 (E_RNA) where: Base-Base interactions energy: -261.920 where: short stacking energy: -96.265 Base-Backbone interact. energy: -0.759 local terms energy: -104.545934 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -358.913498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.913498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.913498 (E_RNA) where: Base-Base interactions energy: -235.660 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.440 local terms energy: -122.812964 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -357.904794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.904794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.904794 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -93.449 Base-Backbone interact. energy: -0.145 local terms energy: -106.206901 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -21.195 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: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -356.372125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.372125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.372125 (E_RNA) where: Base-Base interactions energy: -244.153 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.277 local terms energy: -111.942397 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -25.742 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: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -338.884060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.884060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.884060 (E_RNA) where: Base-Base interactions energy: -233.262 where: short stacking energy: -91.634 Base-Backbone interact. energy: -0.146 local terms energy: -105.476664 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -329.233206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.233206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.233206 (E_RNA) where: Base-Base interactions energy: -222.935 where: short stacking energy: -109.580 Base-Backbone interact. energy: -0.270 local terms energy: -106.028709 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -303.240708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.240708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.240708 (E_RNA) where: Base-Base interactions energy: -201.600 where: short stacking energy: -77.470 Base-Backbone interact. energy: -0.270 local terms energy: -101.370861 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -242.140150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.140150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.140150 (E_RNA) where: Base-Base interactions energy: -155.732 where: short stacking energy: -77.594 Base-Backbone interact. energy: -0.977 local terms energy: -85.431339 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -150.392574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.392574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.392574 (E_RNA) where: Base-Base interactions energy: -66.400 where: short stacking energy: -45.190 Base-Backbone interact. energy: -1.051 local terms energy: -82.941623 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -10.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -107.848952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.848952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.848952 (E_RNA) where: Base-Base interactions energy: -40.928 where: short stacking energy: -38.678 Base-Backbone interact. energy: -0.336 local terms energy: -66.585739 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 27042178 moves confirmed later: 32331366 all moves confirmed: 59373544 percent of confirmed moves: 7.421693 current total energy: -342.495451 recalc. total energy: -342.495451 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 21078289 moves confirmed later: 24482503 all moves confirmed: 45560792 percent of confirmed moves: 5.695099 current total energy: -307.077332 recalc. total energy: -307.077332 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 23989360 moves confirmed later: 28648863 all moves confirmed: 52638223 percent of confirmed moves: 6.579778 current total energy: -321.718980 recalc. total energy: -321.718980 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 22069670 moves confirmed later: 26012552 all moves confirmed: 48082222 percent of confirmed moves: 6.010278 current total energy: -320.874966 recalc. total energy: -320.874966 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 21389420 moves confirmed later: 24923478 all moves confirmed: 46312898 percent of confirmed moves: 5.789112 current total energy: -272.019423 recalc. total energy: -272.019423 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 20988522 moves confirmed later: 24730616 all moves confirmed: 45719138 percent of confirmed moves: 5.714892 current total energy: -287.156003 recalc. total energy: -287.156003 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 32059708 moves confirmed later: 38870362 all moves confirmed: 70930070 percent of confirmed moves: 8.866259 current total energy: -274.879176 recalc. total energy: -274.879176 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 21909879 moves confirmed later: 25554692 all moves confirmed: 47464571 percent of confirmed moves: 5.933071 current total energy: -174.401214 recalc. total energy: -174.401214 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 21340645 moves confirmed later: 25175751 all moves confirmed: 46516396 percent of confirmed moves: 5.814550 current total energy: -125.048418 recalc. total energy: -125.048418 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 34021629 moves confirmed later: 41471061 all moves confirmed: 75492690 percent of confirmed moves: 9.436586 current total energy: -59.350927 recalc. total energy: -59.350927 out arg RESULTS//1/167795_TR-1497b17a_01 Time of doing 8000000 iterations: 3744.461 seconds